(3S,5S)-5-[(4-fluorophenyl)carbamoyl]-1-(propan-2-yl)piperidine-3-carboxylic acid

• ChemBase编号: 388565
• 分子式: C16H21FN2O3
• 平均质量: 308.3479432
• 单一同位素质量: 308.15362076
• SMILES: N1(C[C@@H](C(=O)Nc2ccc(F)cc2)C[C@@H](C1)C(=O)O)C(C)C
• Canonical SMILES: O=C([C@@H]1CN(C[C@H](C1)C(=O)O)C(C)C)Nc1ccc(cc1)F
• InChI: InChI=1S/C16H21FN2O3/c1-10(2)19-8-11(7-12(9-19)16(21)22)15(20)18-14-5-3-13(17)4-6-14/h3-6,10-12H,7-9H2,1-2H3,(H,18,20)(H,21,22)/t11-,12-/m0/s1
• InChIKey: UUJLCWDFOBWCCH-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5S)-5-[(4-fluorophenyl)carbamoyl]-1-(propan-2-yl)piperidine-3-carboxylic acid
• IUPAC传统名: (3S,5S)-5-[(4-fluorophenyl)carbamoyl]-1-isopropylpiperidine-3-carboxylic acid
• 别名: (3S*,5S*)-5-{[(4-fluorophenyl)amino]carbonyl}-1-isopropyl-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2603436
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5844215
• LogD (pH = 7.4): -0.5839434
• Log P: -0.5830293
• 摩尔折射率: 81.963 cm^3
• 极化性: 30.962587 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: 1.72
• LOG S: -2.92
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4