1-[1-(3-acetyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-N-(propan-2-yl)piperidine-4-carboxamide

• ChemBase编号: 470692
• 分子式: C20H31N5O3
• 平均质量: 389.49184
• 单一同位素质量: 389.24268988
• SMILES: c1(cc(n[nH]1)C(=O)C)C(=O)N1CCC(N2CCC(C(=O)NC(C)C)CC2)CC1
• Canonical SMILES: CC(NC(=O)C1CCN(CC1)C1CCN(CC1)C(=O)c1[nH]nc(c1)C(=O)C)C
• InChI: InChI=1S/C20H31N5O3/c1-13(2)21-19(27)15-4-8-24(9-5-15)16-6-10-25(11-7-16)20(28)18-12-17(14(3)26)22-23-18/h12-13,15-16H,4-11H2,1-3H3,(H,21,27)(H,22,23)
• InChIKey: OUKRLJFFAXQRMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3-acetyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-N-(propan-2-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-[1-(5-acetyl-2H-pyrazole-3-carbonyl)piperidin-4-yl]-N-isopropylpiperidine-4-carboxamide
• 别名: 1'-[(3-acetyl-1H-pyrazol-5-yl)carbonyl]-N-isopropyl-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 7.660815
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.1634402
• LogD (pH = 7.4): -1.5740962
• Log P: -1.3243321
• 摩尔折射率: 108.2448 cm^3
• 极化性: 40.82146 Å^3
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.45
• LOG S: -2.11
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 5