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

• ChemBase编号: 548133
• 分子式: C21H23FN2O4
• 平均质量: 386.4167232
• 单一同位素质量: 386.16418545
• SMILES: [C@H]1(C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)O)CN(C1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C[C@H](C[C@@H](C1)C(=O)Nc1ccc(cc1)F)C(=O)O
• InChI: InChI=1S/C21H23FN2O4/c1-28-19-8-2-14(3-9-19)11-24-12-15(10-16(13-24)21(26)27)20(25)23-18-6-4-17(22)5-7-18/h2-9,15-16H,10-13H2,1H3,(H,23,25)(H,26,27)/t15-,16-/m0/s1
• InChIKey: IGGRHXFXBMEJJX-HOTGVXAUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0262651
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.2104485
• LogD (pH = 7.4): 0.20247136
• Log P: 0.2110187
• 摩尔折射率: 103.8714 cm^3
• 极化性: 39.370396 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.29
• LOG S: -3.97
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 6