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

• ChemBase编号: 638985
• 分子式: C17H17FN4O4
• 平均质量: 360.3396832
• 单一同位素质量: 360.12338326
• SMILES: N1(C(=O)c2n[nH]cc2)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)c1cc[nH]n1)C(=O)O
• InChI: InChI=1S/C17H17FN4O4/c18-12-1-3-13(4-2-12)20-15(23)10-7-11(17(25)26)9-22(8-10)16(24)14-5-6-19-21-14/h1-6,10-11H,7-9H2,(H,19,21)(H,20,23)(H,25,26)/t10-,11+/m1/s1
• InChIKey: OGLLXGLJPMKREV-MNOVXSKESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.636845
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.71407264
• LogD (pH = 7.4): -2.1844757
• Log P: 1.1459465
• 摩尔折射率: 91.0527 cm^3
• 极化性: 33.304768 Å^3
• 极化表面积: 115.39 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: 5
• 质子供体: 3
• Log P: -0.54
• LOG S: -2.68
• 极化表面积: 115.39 Å^2
• 可自由旋转的化学键: 4