N-(2-{[1-(propan-2-yl)piperidin-4-yl]formamido}ethyl)pyridine-4-carboxamide

• ChemBase编号: 315160
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: N1(CCC(C(=O)NCCNC(=O)c2ccncc2)CC1)C(C)C
• Canonical SMILES: CC(N1CCC(CC1)C(=O)NCCNC(=O)c1ccncc1)C
• InChI: InChI=1S/C17H26N4O2/c1-13(2)21-11-5-15(6-12-21)17(23)20-10-9-19-16(22)14-3-7-18-8-4-14/h3-4,7-8,13,15H,5-6,9-12H2,1-2H3,(H,19,22)(H,20,23)
• InChIKey: PZVPCNASGVHHFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[1-(propan-2-yl)piperidin-4-yl]formamido}ethyl)pyridine-4-carboxamide
• IUPAC传统名: N-{2-[(1-isopropylpiperidin-4-yl)formamido]ethyl}pyridine-4-carboxamide
• 别名: N-(2-{[(1-isopropylpiperidin-4-yl)carbonyl]amino}ethyl)isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.135257
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.2657526
• LogD (pH = 7.4): -1.9461895
• Log P: 0.11176135
• 摩尔折射率: 90.1635 cm^3
• 极化性: 34.532326 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.41
• LOG S: -1.87
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6