(3S,5S)-1-[(3-fluoro-2-methylphenyl)methyl]-5-[(4-fluorophenyl)carbamoyl]piperidine-3-carboxylic acid

• ChemBase编号: 792104
• 分子式: C21H22F2N2O3
• 平均质量: 388.4077864
• 单一同位素质量: 388.15984901
• SMILES: [C@H]1(C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)O)CN(C1)Cc1c(c(F)ccc1)C
• Canonical SMILES: Fc1ccc(cc1)NC(=O)[C@@H]1CN(C[C@H](C1)C(=O)O)Cc1cccc(c1C)F
• InChI: InChI=1S/C21H22F2N2O3/c1-13-14(3-2-4-19(13)23)10-25-11-15(9-16(12-25)21(27)28)20(26)24-18-7-5-17(22)6-8-18/h2-8,15-16H,9-12H2,1H3,(H,24,26)(H,27,28)/t15-,16-/m0/s1
• InChIKey: BXSMJWKJTMIAAB-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5S)-1-[(3-fluoro-2-methylphenyl)methyl]-5-[(4-fluorophenyl)carbamoyl]piperidine-3-carboxylic acid
• IUPAC传统名: (3S,5S)-1-[(3-fluoro-2-methylphenyl)methyl]-5-[(4-fluorophenyl)carbamoyl]piperidine-3-carboxylic acid
• 别名: (3S*,5S*)-1-(3-fluoro-2-methylbenzyl)-5-{[(4-fluorophenyl)amino]carbonyl}-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3157656
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.024283
• LogD (pH = 7.4): 1.0160489
• Log P: 1.0255942
• 摩尔折射率: 102.6658 cm^3
• 极化性: 38.312813 Å^3
• 极化表面积: 69.64 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: 4
• 质子供体: 2
• Log P: 2.89
• LOG S: -4.5
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5