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

• ChemBase编号: 397131
• 分子式: C21H21FN2O4
• 平均质量: 384.4008432
• 单一同位素质量: 384.14853538
• SMILES: N1(C(=O)c2cc(ccc2)C)C[C@H](C(=O)Nc2ccc(F)cc2)C[C@@H](C1)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)NC(=O)[C@@H]1C[C@@H](CN(C1)C(=O)c1cccc(c1)C)C(=O)O
• InChI: InChI=1S/C21H21FN2O4/c1-13-3-2-4-14(9-13)20(26)24-11-15(10-16(12-24)21(27)28)19(25)23-18-7-5-17(22)6-8-18/h2-9,15-16H,10-12H2,1H3,(H,23,25)(H,27,28)/t15-,16+/m1/s1
• InChIKey: PCRHDECZUPRMIP-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9483032
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4101528
• LogD (pH = 7.4): -0.21863736
• Log P: 2.9693336
• 摩尔折射率: 102.7785 cm^3
• 极化性: 38.11853 Å^3
• 极化表面积: 86.71 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: 2.02
• LOG S: -3.73
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 4