N-cyclopropyl-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyridine-4-carboxamide

• ChemBase编号: 524425
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: C(=O)(N1CCCC1)C1CCN(c2cc(C(=O)NC3CC3)ccn2)CC1
• Canonical SMILES: O=C(N1CCCC1)C1CCN(CC1)c1nccc(c1)C(=O)NC1CC1
• InChI: InChI=1S/C19H26N4O2/c24-18(21-16-3-4-16)15-5-8-20-17(13-15)22-11-6-14(7-12-22)19(25)23-9-1-2-10-23/h5,8,13-14,16H,1-4,6-7,9-12H2,(H,21,24)
• InChIKey: WKLVSBMVJVQCGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyridine-4-carboxamide
• IUPAC传统名: N-cyclopropyl-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyridine-4-carboxamide
• 别名: N-cyclopropyl-2-[4-(1-pyrrolidinylcarbonyl)-1-piperidinyl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.412932
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0566363
• LogD (pH = 7.4): 1.1164508
• Log P: 1.1172733
• 摩尔折射率: 97.368 cm^3
• 极化性: 36.381687 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -1.3
• LOG S: -1.9
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4