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

• ChemBase编号: 338842
• 分子式: C19H25FN2O3
• 平均质量: 348.4118032
• 单一同位素质量: 348.18492089
• SMILES: N1(C[C@@H](C(=O)Nc2ccc(F)cc2)C[C@@H](C1)C(=O)O)C1CCCCC1
• Canonical SMILES: O=C([C@@H]1CN(C[C@H](C1)C(=O)O)C1CCCCC1)Nc1ccc(cc1)F
• InChI: InChI=1S/C19H25FN2O3/c20-15-6-8-16(9-7-15)21-18(23)13-10-14(19(24)25)12-22(11-13)17-4-2-1-3-5-17/h6-9,13-14,17H,1-5,10-12H2,(H,21,23)(H,24,25)/t13-,14-/m0/s1
• InChIKey: XRLIDJQSNVOBRT-KBPBESRZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3379755
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.440848
• LogD (pH = 7.4): 0.44297144
• Log P: 0.44311845
• 摩尔折射率: 93.8098 cm^3
• 极化性: 35.741817 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.9
• LOG S: -4.22
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4