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

• ChemBase编号: 856007
• 分子式: C23H24ClN3O2
• 平均质量: 409.90856
• 单一同位素质量: 409.1557047
• SMILES: n1c(c(cc2c1cc1c(c2)OCO1)CN1CC(CN)CCC1)c1ccc(cc1)Cl
• Canonical SMILES: NCC1CCCN(C1)Cc1cc2cc3OCOc3cc2nc1c1ccc(cc1)Cl
• InChI: InChI=1S/C23H24ClN3O2/c24-19-5-3-16(4-6-19)23-18(13-27-7-1-2-15(11-25)12-27)8-17-9-21-22(29-14-28-21)10-20(17)26-23/h3-6,8-10,15H,1-2,7,11-14,25H2
• InChIKey: BZAQCYFGZVLSFU-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-3-yl)methanamine
• IUPAC传统名: (1-{[6-(4-chlorophenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}piperidin-3-yl)methanamine
• 别名: 1-(1-{[6-(4-chlorophenyl)[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-3-piperidinyl)methanamine

理论计算性质

Provided by Chembridge

• LOG S: -4.63
• 极化表面积: 60.61 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 4.04

JChem

• 摩尔折射率: 113.9589 cm^3
• 极化性: 47.463318 Å^3
• 极化表面积: 60.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8027397
• LogD (pH = 7.4): 0.36458194
• Log P: 4.045986