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

• ChemBase编号: 732968
• 分子式: C18H22N2O5
• 平均质量: 346.37768
• 单一同位素质量: 346.15287181
• SMILES: c1(c(=O)[nH]c2c(c1)cc1c(c2)OCO1)CN1CC(CO)(CO)CCC1
• Canonical SMILES: OCC1(CO)CCCN(C1)Cc1cc2cc3OCOc3cc2[nH]c1=O
• InChI: InChI=1S/C18H22N2O5/c21-9-18(10-22)2-1-3-20(8-18)7-13-4-12-5-15-16(25-11-24-15)6-14(12)19-17(13)23/h4-6,21-22H,1-3,7-11H2,(H,19,23)
• InChIKey: FWTOMFOZNJUVFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.539058
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.3422015
• LogD (pH = 7.4): -0.5844851
• Log P: 0.07569917
• 摩尔折射率: 93.4658 cm^3
• 极化性: 35.427105 Å^3
• 极化表面积: 91.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 1.03
• LOG S: -2.6
• 极化表面积: 95.02 Å^2
• 可自由旋转的化学键: 4