(3R,4R)-N-[(4-chlorophenyl)methyl]-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidine-1-carboxamide

• ChemBase编号: 750142
• 分子式: C17H25ClN2O3
• 平均质量: 340.845
• 单一同位素质量: 340.15537035
• SMILES: N1(C(=O)NCc2ccc(Cl)cc2)C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)NCc1ccc(cc1)Cl
• InChI: InChI=1S/C17H25ClN2O3/c1-13-12-20(9-7-17(13,22)8-10-23-2)16(21)19-11-14-3-5-15(18)6-4-14/h3-6,13,22H,7-12H2,1-2H3,(H,19,21)/t13-,17-/m1/s1
• InChIKey: CYTGEJBPPITPPO-CXAGYDPISA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-N-[(4-chlorophenyl)methyl]-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidine-1-carboxamide
• IUPAC传统名: (3R,4R)-N-[(4-chlorophenyl)methyl]-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidine-1-carboxamide
• 别名: (3R*,4R*)-N-(4-chlorobenzyl)-4-hydroxy-4-(2-methoxyethyl)-3-methyl-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.15084
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3698481
• LogD (pH = 7.4): 1.3698481
• Log P: 1.3698483
• 摩尔折射率: 91.1893 cm^3
• 极化性: 35.40227 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: 1.89
• LOG S: -3.3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5