1-[1-(6-cyanopyridin-2-yl)piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide

• ChemBase编号: 699553
• 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(c2nc(C#N)ccc2)CC1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)c1cccc(n1)C#N
• InChI: InChI=1S/C20H29N5O2/c1-27-13-9-22-20(26)16-4-3-10-25(15-16)18-7-11-24(12-8-18)19-6-2-5-17(14-21)23-19/h2,5-6,16,18H,3-4,7-13,15H2,1H3,(H,22,26)
• InChIKey: YPNSNIHIBZWSCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(6-cyanopyridin-2-yl)piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[1-(6-cyanopyridin-2-yl)piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
• 别名: 1'-(6-cyanopyridin-2-yl)-N-(2-methoxyethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.58778
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.0732265
• LogD (pH = 7.4): -0.8321519
• Log P: 1.3256035
• 摩尔折射率: 105.4342 cm^3
• 极化性: 40.1664 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: 0.67
• LOG S: -2.75
• 极化表面积: 81.49 Å^2
• 可自由旋转的化学键: 6