(3S,5R)-1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-5-(cyclopropylcarbamoyl)piperidine-3-carboxylic acid

• ChemBase编号: 397046
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: c1(c(n[nH]c1)C1CCCCC1)CN1C[C@H](C(=O)NC2CC2)C[C@H](C(=O)O)C1
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@@H](C1)C(=O)NC1CC1)Cc1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C20H30N4O3/c25-19(22-17-6-7-17)14-8-15(20(26)27)11-24(10-14)12-16-9-21-23-18(16)13-4-2-1-3-5-13/h9,13-15,17H,1-8,10-12H2,(H,21,23)(H,22,25)(H,26,27)/t14-,15+/m1/s1
• InChIKey: YZABAGRWKNSADD-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R)-1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-5-(cyclopropylcarbamoyl)piperidine-3-carboxylic acid
• IUPAC传统名: (3S,5R)-1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-5-(cyclopropylcarbamoyl)piperidine-3-carboxylic acid
• 别名: (3S*,5R*)-1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-5-[(cyclopropylamino)carbonyl]-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.280154
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.77716637
• LogD (pH = 7.4): -0.78854465
• Log P: -0.7760471
• 摩尔折射率: 102.3257 cm^3
• 极化性: 39.449604 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: 1.45
• LOG S: -3.17
• 极化表面积: 98.32 Å^2
• 可自由旋转的化学键: 6