N-{2-[(1-cyclopropyl-6-oxopiperidin-3-yl)formamido]ethyl}pyridine-3-carboxamide

• ChemBase编号: 531099
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: N1(CC(C(=O)NCCNC(=O)c2cnccc2)CCC1=O)C1CC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CC1)NCCNC(=O)c1cccnc1
• InChI: InChI=1S/C17H22N4O3/c22-15-6-3-13(11-21(15)14-4-5-14)17(24)20-9-8-19-16(23)12-2-1-7-18-10-12/h1-2,7,10,13-14H,3-6,8-9,11H2,(H,19,23)(H,20,24)
• InChIKey: KUBFUXOJFYOVQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1-cyclopropyl-6-oxopiperidin-3-yl)formamido]ethyl}pyridine-3-carboxamide
• IUPAC传统名: N-{2-[(1-cyclopropyl-6-oxopiperidin-3-yl)formamido]ethyl}pyridine-3-carboxamide
• 别名: N-(2-{[(1-cyclopropyl-6-oxo-3-piperidinyl)carbonyl]amino}ethyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.810237
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9971513
• LogD (pH = 7.4): -0.99211466
• Log P: -0.9920498
• 摩尔折射率: 87.6788 cm^3
• 极化性: 33.536537 Å^3
• 极化表面积: 91.4 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: -0.98
• LOG S: -2.08
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 6