N-cyclopropyl-1-[1-(pyridine-2-carbonyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 831862
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: C(=O)(C1CN(C2CCN(C(=O)c3ncccc3)CC2)CCC1)NC1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)c1ccccn1)NC1CC1
• InChI: InChI=1S/C20H28N4O2/c25-19(22-16-6-7-16)15-4-3-11-24(14-15)17-8-12-23(13-9-17)20(26)18-5-1-2-10-21-18/h1-2,5,10,15-17H,3-4,6-9,11-14H2,(H,22,25)
• InChIKey: KXQIDLQGPNXKTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[1-(pyridine-2-carbonyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[1-(pyridine-2-carbonyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-cyclopropyl-1'-(pyridin-2-ylcarbonyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.548229
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7735384
• LogD (pH = 7.4): -1.3985351
• Log P: 0.5775384
• 摩尔折射率: 100.01 cm^3
• 极化性: 38.605568 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: -0.21
• LOG S: -2.93
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4