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

• ChemBase编号: 459985
• 分子式: C21H23FN2O3
• 平均质量: 370.4173232
• 单一同位素质量: 370.16927083
• SMILES: [C@H]1(C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)O)CN(C1)Cc1cc(ccc1)C
• Canonical SMILES: O=C([C@@H]1CN(Cc2cccc(c2)C)C[C@H](C1)C(=O)O)Nc1ccc(cc1)F
• InChI: InChI=1S/C21H23FN2O3/c1-14-3-2-4-15(9-14)11-24-12-16(10-17(13-24)21(26)27)20(25)23-19-7-5-18(22)6-8-19/h2-9,16-17H,10-13H2,1H3,(H,23,25)(H,26,27)/t16-,17-/m0/s1
• InChIKey: GEPCDZPAIIOFEH-IRXDYDNUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.341229
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8800735
• LogD (pH = 7.4): 0.8792706
• Log P: 0.8816853
• 摩尔折射率: 102.4494 cm^3
• 极化性: 38.593018 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: 2.84
• LOG S: -4.33
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5