1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-[2-(pyridin-3-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 618119
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NCCc3cnccc3)CCC2)CC1)C1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)C1CC1)NCCc1cccnc1
• InChI: InChI=1S/C22H32N4O2/c27-21(24-11-7-17-3-1-10-23-15-17)19-4-2-12-26(16-19)20-8-13-25(14-9-20)22(28)18-5-6-18/h1,3,10,15,18-20H,2,4-9,11-14,16H2,(H,24,27)
• InChIKey: GAURGAKUJYIDSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-[2-(pyridin-3-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-[2-(pyridin-3-yl)ethyl]piperidine-3-carboxamide
• 别名: 1'-(cyclopropylcarbonyl)-N-(2-pyridin-3-ylethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.528114
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.814998
• LogD (pH = 7.4): -1.4523
• Log P: 0.6648796
• 摩尔折射率: 109.2671 cm^3
• 极化性: 42.492825 Å^3
• 极化表面积: 65.54 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: 1
• Log P: 0.64
• LOG S: -1.25
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6