(3S,4S)-3,4-dihydroxy-N-(2-phenylphenyl)piperidine-1-carboxamide

• ChemBase编号: 651797
• 分子式: C18H20N2O3
• 平均质量: 312.363
• 单一同位素质量: 312.14739251
• SMILES: C(=O)(N1C[C@@H]([C@H](CC1)O)O)Nc1c(c2ccccc2)cccc1
• Canonical SMILES: O[C@H]1CCN(C[C@@H]1O)C(=O)Nc1ccccc1c1ccccc1
• InChI: InChI=1S/C18H20N2O3/c21-16-10-11-20(12-17(16)22)18(23)19-15-9-5-4-8-14(15)13-6-2-1-3-7-13/h1-9,16-17,21-22H,10-12H2,(H,19,23)/t16-,17-/m0/s1
• InChIKey: MMMIDUBLEZPDEI-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-3,4-dihydroxy-N-(2-phenylphenyl)piperidine-1-carboxamide
• IUPAC传统名: (3S,4S)-3,4-dihydroxy-N-(2-phenylphenyl)piperidine-1-carboxamide
• 别名: (3S*,4S*)-N-biphenyl-2-yl-3,4-dihydroxypiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.715036
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.599753
• LogD (pH = 7.4): 1.599751
• Log P: 1.599753
• 摩尔折射率: 89.3487 cm^3
• 极化性: 35.1667 Å^3
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.51
• LOG S: -2.77
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 2