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

• ChemBase编号: 413126
• 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)CN1CCC(CC1)CO)c1ccc(cc1)Cl
• Canonical SMILES: OCC1CCN(CC1)Cc1cc2cc3OCOc3cc2nc1c1ccc(cc1)Cl
• InChI: InChI=1S/C23H23ClN2O3/c24-19-3-1-16(2-4-19)23-18(12-26-7-5-15(13-27)6-8-26)9-17-10-21-22(29-14-28-21)11-20(17)25-23/h1-4,9-11,15,27H,5-8,12-14H2
• InChIKey: CBRMUCGVKSMCFG-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}piperidin-4-yl)methanol
• IUPAC传统名: (1-{[6-(4-chlorophenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}piperidin-4-yl)methanol
• 别名: (1-{[6-(4-chlorophenyl)[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-4-piperidinyl)methanol

理论计算性质

JChem

• Acid pKa: 15.467189
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9183676
• LogD (pH = 7.4): 2.519654
• Log P: 4.1113114
• 摩尔折射率: 112.4002 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.03
• LOG S: -4.63
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 4