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

• ChemBase编号: 444129
• 分子式: C23H20ClN3O2
• 平均质量: 405.8768
• 单一同位素质量: 405.12440458
• SMILES: n1c(c(cc2c1cc1c(c2)OCO1)CN1CCC(C#N)CC1)c1ccc(cc1)Cl
• Canonical SMILES: N#CC1CCN(CC1)Cc1cc2cc3OCOc3cc2nc1c1ccc(cc1)Cl
• InChI: InChI=1S/C23H20ClN3O2/c24-19-3-1-16(2-4-19)23-18(13-27-7-5-15(12-25)6-8-27)9-17-10-21-22(29-14-28-21)11-20(17)26-23/h1-4,9-11,15H,5-8,13-14H2
• InChIKey: WSBNHUNBAUJVFQ-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}piperidine-4-carbonitrile
• IUPAC传统名: 1-{[6-(4-chlorophenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}piperidine-4-carbonitrile
• 别名: 1-{[6-(4-chlorophenyl)[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-4-piperidinecarbonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8082511
• LogD (pH = 7.4): 3.582592
• Log P: 4.463711
• 摩尔折射率: 111.2191 cm^3
• 极化性: 45.756542 Å^3
• 极化表面积: 58.38 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: 0
• Log P: 4.03
• LOG S: -4.86
• 极化表面积: 58.38 Å^2
• 可自由旋转的化学键: 3