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

• ChemBase编号: 525118
• 分子式: C15H19FN2O3
• 平均质量: 294.3213632
• 单一同位素质量: 294.1379707
• SMILES: [C@@H]1(C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)O)CN(C1)CC
• Canonical SMILES: CCN1C[C@@H](C[C@@H](C1)C(=O)O)C(=O)Nc1ccc(cc1)F
• InChI: InChI=1S/C15H19FN2O3/c1-2-18-8-10(7-11(9-18)15(20)21)14(19)17-13-5-3-12(16)4-6-13/h3-6,10-11H,2,7-9H2,1H3,(H,17,19)(H,20,21)/t10-,11+/m1/s1
• InChIKey: VWPGTEJJBXSUOI-MNOVXSKESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1968389
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0005589
• LogD (pH = 7.4): -1.0016608
• Log P: -0.99941576
• 摩尔折射率: 77.5442 cm^3
• 极化性: 29.133337 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: 1.37
• LOG S: -2.52
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4