(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methyl-N-(4-phenylphenyl)piperidine-1-carboxamide

• ChemBase编号: 866288
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: C(=O)(N1C[C@H]([C@@](CC1)(CCOC)O)C)Nc1ccc(c2ccccc2)cc1
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)Nc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C22H28N2O3/c1-17-16-24(14-12-22(17,26)13-15-27-2)21(25)23-20-10-8-19(9-11-20)18-6-4-3-5-7-18/h3-11,17,26H,12-16H2,1-2H3,(H,23,25)/t17-,22-/m1/s1
• InChIKey: BBXBSJIISLTVIR-VGOFRKELSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methyl-N-(4-phenylphenyl)piperidine-1-carboxamide
• IUPAC传统名: (3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methyl-N-(4-phenylphenyl)piperidine-1-carboxamide
• 别名: (3R*,4R*)-N-biphenyl-4-yl-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.34622
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7061243
• LogD (pH = 7.4): 2.7061238
• Log P: 2.7061243
• 摩尔折射率: 108.4665 cm^3
• 极化性: 42.614487 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: 3.02
• LOG S: -4.47
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5