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

• ChemBase编号: 611115
• 分子式: C21H29N5O3
• 平均质量: 399.48666
• 单一同位素质量: 399.22703981
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NCCOC)CCC2)CC1)c1cnc(C#N)cc1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)C(=O)c1ccc(nc1)C#N
• InChI: InChI=1S/C21H29N5O3/c1-29-12-8-23-20(27)17-3-2-9-26(15-17)19-6-10-25(11-7-19)21(28)16-4-5-18(13-22)24-14-16/h4-5,14,17,19H,2-3,6-12,15H2,1H3,(H,23,27)
• InChIKey: HYZKJQSHEIPEBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.59017
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.4540637
• LogD (pH = 7.4): -2.13982
• Log P: -0.07890549
• 摩尔折射率: 109.5639 cm^3
• 极化性: 41.88412 Å^3
• 极化表面积: 98.56 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: 6
• 质子供体: 1
• Log P: -0.71
• LOG S: -3.08
• 极化表面积: 98.56 Å^2
• 可自由旋转的化学键: 6