6-ethoxy-3-{[4-(pyrrolidin-1-yl)piperidin-1-yl]methyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 379411
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)OCC)CN1CCC(N2CCCC2)CC1
• Canonical SMILES: CCOc1ccc2c(c1)cc(c(=O)[nH]2)CN1CCC(CC1)N1CCCC1
• InChI: InChI=1S/C21H29N3O2/c1-2-26-19-5-6-20-16(14-19)13-17(21(25)22-20)15-23-11-7-18(8-12-23)24-9-3-4-10-24/h5-6,13-14,18H,2-4,7-12,15H2,1H3,(H,22,25)
• InChIKey: CAVODXPCNCOWHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethoxy-3-{[4-(pyrrolidin-1-yl)piperidin-1-yl]methyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 6-ethoxy-3-{[4-(pyrrolidin-1-yl)piperidin-1-yl]methyl}-1H-quinolin-2-one
• 别名: 6-ethoxy-3-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.065354
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6151989
• LogD (pH = 7.4): -0.9676204
• Log P: 2.0524085
• 摩尔折射率: 107.3417 cm^3
• 极化性: 40.523895 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.3
• LOG S: -4.61
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 5