(3R,4S)-3,4-dimethyl-1-[(1-methyl-1H-indol-2-yl)methyl]piperidin-4-ol

• ChemBase ID: 714721
• Molecular Formular: C17H24N2O
• Molecular Mass: 272.38526
• Monoisotopic Mass: 272.1888634
• SMILES: c1(n(c2c(c1)cccc2)C)CN1C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: Cn1c(CN2CC[C@]([C@@H](C2)C)(C)O)cc2c1cccc2
• InChI: InChI=1S/C17H24N2O/c1-13-11-19(9-8-17(13,2)20)12-15-10-14-6-4-5-7-16(14)18(15)3/h4-7,10,13,20H,8-9,11-12H2,1-3H3/t13-,17+/m1/s1
• InChIKey: CVAPIJMAJPZUSZ-DYVFJYSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-3,4-dimethyl-1-[(1-methyl-1H-indol-2-yl)methyl]piperidin-4-ol
• IUPAC Traditional name: (3R,4S)-3,4-dimethyl-1-[(1-methylindol-2-yl)methyl]piperidin-4-ol
• Synonyms: (3R*,4S*)-3,4-dimethyl-1-[(1-methyl-1H-indol-2-yl)methyl]piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.718036
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.92272913
• LogD (pH = 7.4): 0.7069057
• Log P: 2.2350416
• Molar Refractivity: 83.2403 cm^3
• Polarizability: 33.50009 Å^3
• Polar Surface Area: 28.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.26
• LOG S: -2.11
• Polar Surface Area: 28.4 Å^2
• Rotatable Bonds: 2