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

• ChemBase编号: 568972
• 分子式: C17H21FN2O3
• 平均质量: 320.3586432
• 单一同位素质量: 320.15362076
• SMILES: [C@H]1(C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)O)CN(C1)CC1CC1
• Canonical SMILES: O=C([C@@H]1CN(CC2CC2)C[C@H](C1)C(=O)O)Nc1ccc(cc1)F
• InChI: InChI=1S/C17H21FN2O3/c18-14-3-5-15(6-4-14)19-16(21)12-7-13(17(22)23)10-20(9-12)8-11-1-2-11/h3-6,11-13H,1-2,7-10H2,(H,19,21)(H,22,23)/t12-,13-/m0/s1
• InChIKey: WRFWZZYFBFFEKH-STQMWFEESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2225358
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5771792
• LogD (pH = 7.4): -0.576286
• Log P: -0.5757247
• 摩尔折射率: 84.7376 cm^3
• 极化性: 32.07882 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: 1.74
• LOG S: -3.02
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5