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

• ChemBase编号: 496393
• 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)CN1CC(N2C(C)CCCC2)C1
• Canonical SMILES: CC1CCCCN1C1CN(C1)Cc1cc2cc3OCOc3cc2[nH]c1=O
• InChI: InChI=1S/C20H25N3O3/c1-13-4-2-3-5-23(13)16-10-22(11-16)9-15-6-14-7-18-19(26-12-25-18)8-17(14)21-20(15)24/h6-8,13,16H,2-5,9-12H2,1H3,(H,21,24)
• InChIKey: ZHFZMFJAFPNACA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.5701065
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9864032
• LogD (pH = 7.4): 0.6045068
• Log P: 2.2177296
• 摩尔折射率: 101.1858 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: 2.69
• LOG S: -4.09
• 极化表面积: 57.8 Å^2
• 可自由旋转的化学键: 3