N-cyclopropyl-1-[1-(3-phenyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 836249
• 分子式: C24H31N5O2
• 平均质量: 421.53524
• 单一同位素质量: 421.24777526
• SMILES: c1(cc(n[nH]1)c1ccccc1)C(=O)N1CCC(N2CC(C(=O)NC3CC3)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)c1[nH]nc(c1)c1ccccc1)NC1CC1
• InChI: InChI=1S/C24H31N5O2/c30-23(25-19-8-9-19)18-7-4-12-29(16-18)20-10-13-28(14-11-20)24(31)22-15-21(26-27-22)17-5-2-1-3-6-17/h1-3,5-6,15,18-20H,4,7-14,16H2,(H,25,30)(H,26,27)
• InChIKey: JWOOQOYSOCVGAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.046315
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7000161
• LogD (pH = 7.4): -0.3682384
• Log P: 0.9198252
• 摩尔折射率: 120.868 cm^3
• 极化性: 47.25571 Å^3
• 极化表面积: 81.33 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: 4
• 质子供体: 2
• Log P: 0.47
• LOG S: -2.67
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 5