Free Chemical Databases
-
[Synonyms]
NSC707546
NCI60_038193
N-methyl-2-(2-hydroxybutyl)-6-(2-hydroxypentyl)-piperidine
[Structure]
[ Properties Computed from Structure]
Molecular Weight 257.41214 [g/mol] Molecular Formula C15H31NO2 XLogP 2.5 H-Bond Donor 2 H-Bond Acceptor 3 Rotatable Bond Count 7 Exact Mass 257.235479 MonoIsotopic Mass 257.235479 Topological Polar Surface Area 43.7 Heavy Atom Count 18 Formal Charge 0 Complexity 223 Isotope Atom Count 0 Defined Atom StereoCenter Count 4 Undefined Atom StereoCenter Count 0 Defined Bond StereoCenter Count 0 Undefined Bond StereoCenter Count 0 Covalently-Bonded Unit Count 1
[ Descriptors Computed from Structure]
IUPAC Name: (2R)-1-[(2S,
6R)-6-[(2S)-2-hydroxybutyl]-1-methylpiperidin-2-yl]pentan-2-ol
Canonical SMILES: CCCC(CC1CCCC(N1C)CC(CC)O)O
Isomeric SMILES: CCC[C@H](C[C@@H]1CCC[C@@H](N1C)C[C@H](CC)O)O
InChI: InChI=1/C15H31NO2/c1-4-7-15(18)11-13-9-6-8-12(16(13)3)10-14(17)5-2/h12-
15,17-18H,4-11H2,1-3H3/t12-,13+,14+,15-/m1/s1
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