(3S,4R)-3-hydroxy-4-(hydroxymethyl)-N-(4-phenylphenyl)piperidine-1-carboxamide

• ChemBase编号: 680600
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: C(=O)(N1C[C@H]([C@H](CC1)CO)O)Nc1ccc(c2ccccc2)cc1
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)C(=O)Nc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C19H22N2O3/c22-13-16-10-11-21(12-18(16)23)19(24)20-17-8-6-15(7-9-17)14-4-2-1-3-5-14/h1-9,16,18,22-23H,10-13H2,(H,20,24)/t16-,18-/m1/s1
• InChIKey: WSBYFBWKTBMLLS-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-3-hydroxy-4-(hydroxymethyl)-N-(4-phenylphenyl)piperidine-1-carboxamide
• IUPAC传统名: (3S,4R)-3-hydroxy-4-(hydroxymethyl)-N-(4-phenylphenyl)piperidine-1-carboxamide
• 别名: (3S*,4R*)-N-4-biphenylyl-3-hydroxy-4-(hydroxymethyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.336715
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.7173016
• LogD (pH = 7.4): 1.7173011
• Log P: 1.7173016
• 摩尔折射率: 94.3323 cm^3
• 极化性: 37.00704 Å^3
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.58
• LOG S: -2.93
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 3