3-[(3R,4S)-4-(dimethylamino)-1-{[3-(methylsulfanyl)phenyl]methyl}piperidin-3-yl]propan-1-ol

• ChemBase ID: 365212
• Molecular Formular: C18H30N2OS
• Molecular Mass: 322.5086
• Monoisotopic Mass: 322.20788459
• SMILES: N1(C[C@H]([C@H](CC1)N(C)C)CCCO)Cc1cc(SC)ccc1
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N(C)C)Cc1cccc(c1)SC
• InChI: InChI=1S/C18H30N2OS/c1-19(2)18-9-10-20(14-16(18)7-5-11-21)13-15-6-4-8-17(12-15)22-3/h4,6,8,12,16,18,21H,5,7,9-11,13-14H2,1-3H3/t16-,18+/m1/s1
• InChIKey: BQDXPXOCCBJZJI-AEFFLSMTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-4-(dimethylamino)-1-{[3-(methylsulfanyl)phenyl]methyl}piperidin-3-yl]propan-1-ol
• IUPAC Traditional name: 3-[(3R,4S)-4-(dimethylamino)-1-{[3-(methylsulfanyl)phenyl]methyl}piperidin-3-yl]propan-1-ol
• Synonyms: 3-{(3R*,4S*)-4-(dimethylamino)-1-[3-(methylthio)benzyl]piperidin-3-yl}propan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.78565
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.624861
• LogD (pH = 7.4): -0.54411113
• Log P: 2.5014482
• Molar Refractivity: 98.3578 cm^3
• Polarizability: 38.43694 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.12
• LOG S: -2.35
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 7