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

• ChemBase编号: 713401
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: c1(c(=O)[nH]c2c(c1)cc1c(c2)OCO1)CN1C(c2cnccc2)CCCC1
• Canonical SMILES: O=c1[nH]c2cc3OCOc3cc2cc1CN1CCCCC1c1cccnc1
• InChI: InChI=1S/C21H21N3O3/c25-21-16(8-15-9-19-20(27-13-26-19)10-17(15)23-21)12-24-7-2-1-5-18(24)14-4-3-6-22-11-14/h3-4,6,8-11,18H,1-2,5,7,12-13H2,(H,23,25)
• InChIKey: SYLQFIWHIOJFES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.569943
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.032043077
• LogD (pH = 7.4): 1.735046
• Log P: 2.4608355
• 摩尔折射率: 103.1726 cm^3
• 极化性: 39.15278 Å^3
• 极化表面积: 63.69 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: -3.24
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 3