(3S,5R)-5-(cyclopropylcarbamoyl)-1-[(1-phenyl-1H-pyrazol-5-yl)methyl]piperidine-3-carboxylic acid

• ChemBase编号: 741466
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: n1(c(CN2C[C@H](C(=O)NC3CC3)C[C@H](C(=O)O)C2)ccn1)c1ccccc1
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@@H](C1)C(=O)NC1CC1)Cc1ccnn1c1ccccc1
• InChI: InChI=1S/C20H24N4O3/c25-19(22-16-6-7-16)14-10-15(20(26)27)12-23(11-14)13-18-8-9-21-24(18)17-4-2-1-3-5-17/h1-5,8-9,14-16H,6-7,10-13H2,(H,22,25)(H,26,27)/t14-,15+/m1/s1
• InChIKey: NILUHJDWINWMAZ-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R)-5-(cyclopropylcarbamoyl)-1-[(1-phenyl-1H-pyrazol-5-yl)methyl]piperidine-3-carboxylic acid
• IUPAC传统名: (3S,5R)-5-(cyclopropylcarbamoyl)-1-[(2-phenylpyrazol-3-yl)methyl]piperidine-3-carboxylic acid
• 别名: (3S*,5R*)-5-[(cyclopropylamino)carbonyl]-1-[(1-phenyl-1H-pyrazol-5-yl)methyl]-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2989044
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3175241
• LogD (pH = 7.4): -1.3427267
• Log P: -1.3167634
• 摩尔折射率: 101.0838 cm^3
• 极化性: 39.45291 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: 0.72
• LOG S: -2.5
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 6