4-phenyl-N-(1-{1-[3-(pyridin-4-yl)propanoyl]piperidin-4-yl}-1H-pyrazol-5-yl)butanamide

• ChemBase编号: 353651
• 分子式: C26H31N5O2
• 平均质量: 445.55664
• 单一同位素质量: 445.24777526
• SMILES: c1(n(ncc1)C1CCN(C(=O)CCc2ccncc2)CC1)NC(=O)CCCc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)CCc1ccncc1)CCCc1ccccc1
• InChI: InChI=1S/C26H31N5O2/c32-25(8-4-7-21-5-2-1-3-6-21)29-24-13-18-28-31(24)23-14-19-30(20-15-23)26(33)10-9-22-11-16-27-17-12-22/h1-3,5-6,11-13,16-18,23H,4,7-10,14-15,19-20H2,(H,29,32)
• InChIKey: PBNGTKYIZWHHRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-N-(1-{1-[3-(pyridin-4-yl)propanoyl]piperidin-4-yl}-1H-pyrazol-5-yl)butanamide
• IUPAC传统名: 4-phenyl-N-(2-{1-[3-(pyridin-4-yl)propanoyl]piperidin-4-yl}pyrazol-3-yl)butanamide
• 别名: 4-phenyl-N-(1-{1-[3-(4-pyridinyl)propanoyl]-4-piperidinyl}-1H-pyrazol-5-yl)butanamide

理论计算性质

JChem

• Acid pKa: 13.525887
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6498804
• LogD (pH = 7.4): 2.7647786
• Log P: 2.766521
• 摩尔折射率: 139.8899 cm^3
• 极化性: 49.20095 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.42
• LOG S: -6.72
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 9