1-[1-(4-cyanopyridin-2-yl)piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide

• ChemBase编号: 710350
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: N1(CC(C(=O)NCCOC)CCC1)C1CCN(c2nccc(C#N)c2)CC1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)c1nccc(c1)C#N
• InChI: InChI=1S/C20H29N5O2/c1-27-12-8-23-20(26)17-3-2-9-25(15-17)18-5-10-24(11-6-18)19-13-16(14-21)4-7-22-19/h4,7,13,17-18H,2-3,5-6,8-12,15H2,1H3,(H,23,26)
• InChIKey: PLLQKWDDGPCCHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4-cyanopyridin-2-yl)piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[1-(4-cyanopyridin-2-yl)piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
• 别名: 1'-(4-cyanopyridin-2-yl)-N-(2-methoxyethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.544177
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.450332
• LogD (pH = 7.4): -1.1802605
• Log P: 0.9397531
• 摩尔折射率: 105.8062 cm^3
• 极化性: 40.160404 Å^3
• 极化表面积: 81.49 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: 5
• 质子供体: 1
• Log P: 0.56
• LOG S: -2.65
• 极化表面积: 81.49 Å^2
• 可自由旋转的化学键: 6