N-cyclopropyl-N-{2-phenyl-1-[1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]ethyl}pyridine-2-carboxamide

• ChemBase编号: 505376
• 分子式: C26H29N5O2
• 平均质量: 443.54076
• 单一同位素质量: 443.23212519
• SMILES: N(C(=O)c1ncccc1)(C(C1CCN(C(=O)c2c[nH]nc2)CC1)Cc1ccccc1)C1CC1
• Canonical SMILES: O=C(N(C(C1CCN(CC1)C(=O)c1c[nH]nc1)Cc1ccccc1)C1CC1)c1ccccn1
• InChI: InChI=1S/C26H29N5O2/c32-25(21-17-28-29-18-21)30-14-11-20(12-15-30)24(16-19-6-2-1-3-7-19)31(22-9-10-22)26(33)23-8-4-5-13-27-23/h1-8,13,17-18,20,22,24H,9-12,14-16H2,(H,28,29)
• InChIKey: CDNDKFYHFUPOIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-{2-phenyl-1-[1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]ethyl}pyridine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-N-{2-phenyl-1-[1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]ethyl}pyridine-2-carboxamide
• 别名: N-cyclopropyl-N-{2-phenyl-1-[1-(1H-pyrazol-4-ylcarbonyl)-4-piperidinyl]ethyl}-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.973287
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8504932
• LogD (pH = 7.4): 2.8493912
• Log P: 2.8505418
• 摩尔折射率: 127.5481 cm^3
• 极化性: 48.063908 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.56
• LOG S: -4.3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 7