4-{[2-(4-chlorophenyl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}-1-methylpiperazin-2-one

• ChemBase编号: 435139
• 分子式: C24H24ClN3O
• 平均质量: 405.91986
• 单一同位素质量: 405.16079008
• SMILES: n1c(c(cc2c1cc1c(c2)CCC1)CN1CC(=O)N(CC1)C)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1nc2cc3CCCc3cc2cc1CN1CCN(C(=O)C1)C
• InChI: InChI=1S/C24H24ClN3O/c1-27-9-10-28(15-23(27)29)14-20-12-19-11-17-3-2-4-18(17)13-22(19)26-24(20)16-5-7-21(25)8-6-16/h5-8,11-13H,2-4,9-10,14-15H2,1H3
• InChIKey: SJSQZTOUIOJLIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(4-chlorophenyl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}-1-methylpiperazin-2-one
• IUPAC传统名: 4-{[2-(4-chlorophenyl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}-1-methylpiperazin-2-one
• 别名: 4-{[2-(4-chlorophenyl)-7,8-dihydro-6H-cyclopenta[g]quinolin-3-yl]methyl}-1-methyl-2-piperazinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4321728
• LogD (pH = 7.4): 4.583725
• Log P: 4.663971
• 摩尔折射率: 116.7034 cm^3
• 极化性: 47.494785 Å^3
• 极化表面积: 36.44 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: 4.21
• LOG S: -5.75
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3