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

• ChemBase编号: 417116
• 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)Cc1cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)CN1C[C@@H](C[C@@H](C1)C(=O)O)C(=O)Nc1ccc(cc1)F
• InChI: InChI=1S/C19H23FN4O3/c1-2-24-10-13(8-21-24)9-23-11-14(7-15(12-23)19(26)27)18(25)22-17-5-3-16(20)4-6-17/h3-6,8,10,14-15H,2,7,9,11-12H2,1H3,(H,22,25)(H,26,27)/t14-,15+/m1/s1
• InChIKey: ZEWYWATULPMYJL-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9479697
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8459538
• LogD (pH = 7.4): -0.870167
• Log P: -0.8459833
• 摩尔折射率: 111.0602 cm^3
• 极化性: 37.29926 Å^3
• 极化表面积: 87.46 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: 2
• Log P: 0.86
• LOG S: -2.66
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 6