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

• ChemBase编号: 582047
• 分子式: C19H23FN4O3
• 平均质量: 374.4093232
• 单一同位素质量: 374.17541884
• SMILES: [C@@H]1(C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)O)CN(C1)Cc1[nH]nc(c1)CC
• Canonical SMILES: CCc1n[nH]c(c1)CN1C[C@@H](C[C@@H](C1)C(=O)O)C(=O)Nc1ccc(cc1)F
• InChI: InChI=1S/C19H23FN4O3/c1-2-15-8-17(23-22-15)11-24-9-12(7-13(10-24)19(26)27)18(25)21-16-5-3-14(20)4-6-16/h3-6,8,12-13H,2,7,9-11H2,1H3,(H,21,25)(H,22,23)(H,26,27)/t12-,13+/m1/s1
• InChIKey: RNGAOHRHTHDXPG-OLZOCXBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0533705
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.57126486
• LogD (pH = 7.4): -0.6363469
• Log P: -0.57237816
• 摩尔折射率: 100.1915 cm^3
• 极化性: 37.300213 Å^3
• 极化表面积: 98.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.47
• LOG S: -3.19
• 极化表面积: 98.32 Å^2
• 可自由旋转的化学键: 6