3-chloro-9-[2-(3,4-dimethylpiperazin-1-yl)ethyl]-9H-carbazole

• ChemBase编号: 703753
• 分子式: C20H24ClN3
• 平均质量: 341.87766
• 单一同位素质量: 341.16587546
• SMILES: n1(c2c(c3c1cccc3)cc(cc2)Cl)CCN1CC(N(CC1)C)C
• Canonical SMILES: Clc1ccc2c(c1)c1ccccc1n2CCN1CCN(C(C1)C)C
• InChI: InChI=1S/C20H24ClN3/c1-15-14-23(10-9-22(15)2)11-12-24-19-6-4-3-5-17(19)18-13-16(21)7-8-20(18)24/h3-8,13,15H,9-12,14H2,1-2H3
• InChIKey: KSYZLPHSZSDIHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-9-[2-(3,4-dimethylpiperazin-1-yl)ethyl]-9H-carbazole
• IUPAC传统名: 3-chloro-9-[2-(3,4-dimethylpiperazin-1-yl)ethyl]carbazole
• 别名: 3-chloro-9-[2-(3,4-dimethyl-1-piperazinyl)ethyl]-9H-carbazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.0052226
• LogD (pH = 7.4): 2.6091888
• Log P: 4.2009454
• 摩尔折射率: 101.6617 cm^3
• 极化性: 41.983406 Å^3
• 极化表面积: 11.41 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: 3
• 质子供体: 0
• Log P: 4.15
• LOG S: -3.38
• 极化表面积: 11.41 Å^2
• 可自由旋转的化学键: 3