7-{[4-(pyrrolidin-1-yl)piperidin-1-yl]methyl}-2H,5H,6H-[1,3]dioxolo[4,5-g]quinolin-6-one

• ChemBase编号: 830913
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(c(=O)[nH]c2c(c1)cc1c(c2)OCO1)CN1CCC(N2CCCC2)CC1
• Canonical SMILES: O=c1[nH]c2cc3OCOc3cc2cc1CN1CCC(CC1)N1CCCC1
• InChI: InChI=1S/C20H25N3O3/c24-20-15(9-14-10-18-19(26-13-25-18)11-17(14)21-20)12-22-7-3-16(4-8-22)23-5-1-2-6-23/h9-11,16H,1-8,12-13H2,(H,21,24)
• InChIKey: POSXHJYFGPTAHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[4-(pyrrolidin-1-yl)piperidin-1-yl]methyl}-2H,5H,6H-[1,3]dioxolo[4,5-g]quinolin-6-one
• IUPAC传统名: 7-{[4-(pyrrolidin-1-yl)piperidin-1-yl]methyl}-2H,5H-[1,3]dioxolo[4,5-g]quinolin-6-one
• 别名: 7-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl][1,3]dioxolo[4,5-g]quinolin-6(5H)-one

理论计算性质

JChem

• Acid pKa: 13.570479
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1263916
• LogD (pH = 7.4): -1.5329664
• Log P: 1.4765053
• 摩尔折射率: 101.8968 cm^3
• 极化性: 38.62614 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.15
• LOG S: -4.48
• 极化表面积: 57.8 Å^2
• 可自由旋转的化学键: 3