(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methyl-N-[3-(methylsulfanyl)phenyl]piperidine-1-carboxamide

• ChemBase编号: 604552
• 分子式: C17H26N2O3S
• 平均质量: 338.46494
• 单一同位素质量: 338.1664137
• SMILES: C(=O)(N1C[C@H]([C@@](CC1)(CCOC)O)C)Nc1cc(SC)ccc1
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)Nc1cccc(c1)SC
• InChI: InChI=1S/C17H26N2O3S/c1-13-12-19(9-7-17(13,21)8-10-22-2)16(20)18-14-5-4-6-15(11-14)23-3/h4-6,11,13,21H,7-10,12H2,1-3H3,(H,18,20)/t13-,17-/m1/s1
• InChIKey: JZJFNIDMHLBZGR-CXAGYDPISA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methyl-N-[3-(methylsulfanyl)phenyl]piperidine-1-carboxamide
• IUPAC传统名: (3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methyl-N-[3-(methylsulfanyl)phenyl]piperidine-1-carboxamide
• 别名: (3R*,4R*)-4-hydroxy-4-(2-methoxyethyl)-3-methyl-N-[3-(methylthio)phenyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.169569
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.687116
• LogD (pH = 7.4): 1.6871153
• Log P: 1.687116
• 摩尔折射率: 96.0892 cm^3
• 极化性: 36.548824 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.47
• LOG S: -2.92
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5