N-cyclopropyl-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 547015
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NC3CC3)CCC2)CC1)c1cnccc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)c1cccnc1)NC1CC1
• InChI: InChI=1S/C20H28N4O2/c25-19(22-17-5-6-17)16-4-2-10-24(14-16)18-7-11-23(12-8-18)20(26)15-3-1-9-21-13-15/h1,3,9,13,16-18H,2,4-8,10-12,14H2,(H,22,25)
• InChIKey: BKXWLMHUFXNADZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-cyclopropyl-1'-(pyridin-3-ylcarbonyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.573539
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.1697323
• LogD (pH = 7.4): -1.8042358
• Log P: 0.19168803
• 摩尔折射率: 100.382 cm^3
• 极化性: 38.600647 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: 4
• 质子供体: 1
• Log P: -0.5
• LOG S: -2.68
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4