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

• ChemBase编号: 678625
• 分子式: C23H23ClN2O3
• 平均质量: 410.89332
• 单一同位素质量: 410.13972029
• SMILES: n1c(c(cc2c1cc1c(c2)OCO1)CN1CC(O)(CCC1)C)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1nc2cc3OCOc3cc2cc1CN1CCCC(C1)(C)O
• InChI: InChI=1S/C23H23ClN2O3/c1-23(27)7-2-8-26(13-23)12-17-9-16-10-20-21(29-14-28-20)11-19(16)25-22(17)15-3-5-18(24)6-4-15/h3-6,9-11,27H,2,7-8,12-14H2,1H3
• InChIKey: SAKQJPNBTVQBSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.686594
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1383312
• LogD (pH = 7.4): 2.680216
• Log P: 4.3886905
• 摩尔折射率: 111.9996 cm^3
• 极化性: 46.532284 Å^3
• 极化表面积: 54.82 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: 4.35
• LOG S: -4.9
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 3