(3S,5R)-5-[(4-fluorophenyl)carbamoyl]-1-[(3-hydroxyphenyl)methyl]piperidine-3-carboxylic acid

• ChemBase编号: 372084
• 分子式: C20H21FN2O4
• 平均质量: 372.3901432
• 单一同位素质量: 372.14853538
• SMILES: [C@@H]1(C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)O)CN(C1)Cc1cc(O)ccc1
• Canonical SMILES: O=C([C@H]1CN(Cc2cccc(c2)O)C[C@H](C1)C(=O)O)Nc1ccc(cc1)F
• InChI: InChI=1S/C20H21FN2O4/c21-16-4-6-17(7-5-16)22-19(25)14-9-15(20(26)27)12-23(11-14)10-13-2-1-3-18(24)8-13/h1-8,14-15,24H,9-12H2,(H,22,25)(H,26,27)/t14-,15+/m1/s1
• InChIKey: CGTAKJKMWADTNC-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R)-5-[(4-fluorophenyl)carbamoyl]-1-[(3-hydroxyphenyl)methyl]piperidine-3-carboxylic acid
• IUPAC传统名: (3S,5R)-5-[(4-fluorophenyl)carbamoyl]-1-[(3-hydroxyphenyl)methyl]piperidine-3-carboxylic acid
• 别名: (3S*,5R*)-5-{[(4-fluorophenyl)amino]carbonyl}-1-(3-hydroxybenzyl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0761843
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.06521556
• LogD (pH = 7.4): 0.044781756
• Log P: 0.06552856
• 摩尔折射率: 99.3891 cm^3
• 极化性: 37.468365 Å^3
• 极化表面积: 89.87 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: 5
• 质子供体: 3
• Log P: 1.64
• LOG S: -2.74
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 5