1-{[1-(2-methoxyethyl)-6-methyl-2-oxo-1,2-dihydroquinolin-3-yl]methyl}-4-(piperidin-1-yl)piperidine-4-carboxamide

• ChemBase编号: 571202
• 分子式: C25H36N4O3
• 平均质量: 440.57834
• 单一同位素质量: 440.27874103
• SMILES: c1(c(=O)n(c2c(c1)cc(cc2)C)CCOC)CN1CCC(N2CCCCC2)(C(=O)N)CC1
• Canonical SMILES: COCCn1c(=O)c(CN2CCC(CC2)(N2CCCCC2)C(=O)N)cc2c1ccc(c2)C
• InChI: InChI=1S/C25H36N4O3/c1-19-6-7-22-20(16-19)17-21(23(30)29(22)14-15-32-2)18-27-12-8-25(9-13-27,24(26)31)28-10-4-3-5-11-28/h6-7,16-17H,3-5,8-15,18H2,1-2H3,(H2,26,31)
• InChIKey: YQYURWVBAIXLHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(2-methoxyethyl)-6-methyl-2-oxo-1,2-dihydroquinolin-3-yl]methyl}-4-(piperidin-1-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-{[1-(2-methoxyethyl)-6-methyl-2-oxoquinolin-3-yl]methyl}-4-(piperidin-1-yl)piperidine-4-carboxamide
• 别名: 1'-{[1-(2-methoxyethyl)-6-methyl-2-oxo-1,2-dihydro-3-quinolinyl]methyl}-1,4'-bipiperidine-4'-carboxamide

理论计算性质

JChem

• Acid pKa: 15.839485
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.883008
• LogD (pH = 7.4): -0.20838025
• Log P: 1.5275402
• 摩尔折射率: 127.8781 cm^3
• 极化性: 49.033875 Å^3
• 极化表面积: 79.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.79
• LOG S: -1.93
• 极化表面积: 80.8 Å^2
• 可自由旋转的化学键: 6