N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}quinoline-3-carboxamide

• ChemBase编号: 363780
• 分子式: C26H38N4O2
• 平均质量: 438.60552
• 单一同位素质量: 438.29947648
• SMILES: c1(C(=O)N(CC2N(CCC2)CC)CC2CCN(CC2)CCOC)cc2c(nc1)cccc2
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)c1cnc2c(c1)cccc2)CC1CCCN1CC
• InChI: InChI=1S/C26H38N4O2/c1-3-29-12-6-8-24(29)20-30(19-21-10-13-28(14-11-21)15-16-32-2)26(31)23-17-22-7-4-5-9-25(22)27-18-23/h4-5,7,9,17-18,21,24H,3,6,8,10-16,19-20H2,1-2H3
• InChIKey: DVBACEXERTWTDW-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}quinoline-3-carboxamide
• IUPAC传统名: N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}quinoline-3-carboxamide
• 别名: N-[(1-ethyl-2-pyrrolidinyl)methyl]-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-3-quinolinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.2973268
• LogD (pH = 7.4): 0.11369135
• Log P: 2.7103412
• 摩尔折射率: 130.1426 cm^3
• 极化性: 51.556854 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: 3.28
• LOG S: -1.77
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 7