N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}pyridine-2-carboxamide

• ChemBase编号: 331026
• 分子式: C22H36N4O2
• 平均质量: 388.54684
• 单一同位素质量: 388.28382641
• SMILES: N(C(=O)c1ncccc1)(CC1N(CCC1)CC)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)c1ccccn1)CC1CCCN1CC
• InChI: InChI=1S/C22H36N4O2/c1-3-25-12-6-7-20(25)18-26(22(27)21-8-4-5-11-23-21)17-19-9-13-24(14-10-19)15-16-28-2/h4-5,8,11,19-20H,3,6-7,9-10,12-18H2,1-2H3
• InChIKey: HRPFGCCQGAPISB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}pyridine-2-carboxamide
• IUPAC传统名: N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}pyridine-2-carboxamide
• 别名: N-[(1-ethyl-2-pyrrolidinyl)methyl]-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-2-pyridinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.2525387
• LogD (pH = 7.4): -0.83499056
• Log P: 1.7208645
• 摩尔折射率: 113.6924 cm^3
• 极化性: 44.020912 Å^3
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.9
• LOG S: -0.65
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 7