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

• ChemBase编号: 793842
• 分子式: C18H19FN4O4
• 平均质量: 374.3662632
• 单一同位素质量: 374.13903333
• SMILES: c1(C(=O)N2C[C@@H](C(=O)Nc3ccc(F)cc3)C[C@@H](C2)C(=O)O)[nH]nc(c1)C
• Canonical SMILES: Fc1ccc(cc1)NC(=O)[C@H]1C[C@@H](CN(C1)C(=O)c1[nH]nc(c1)C)C(=O)O
• InChI: InChI=1S/C18H19FN4O4/c1-10-6-15(22-21-10)17(25)23-8-11(7-12(9-23)18(26)27)16(24)20-14-4-2-13(19)3-5-14/h2-6,11-12H,7-9H2,1H3,(H,20,24)(H,21,22)(H,26,27)/t11-,12-/m0/s1
• InChIKey: WKOKHBUIXGLOIX-RYUDHWBXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7040992
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.9991906
• LogD (pH = 7.4): -2.5003095
• Log P: 0.67716587
• 摩尔折射率: 95.8937 cm^3
• 极化性: 35.047447 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: -0.08
• LOG S: -3.17
• 极化表面积: 115.39 Å^2
• 可自由旋转的化学键: 4