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

• ChemBase编号: 686522
• 分子式: C23H22ClN3O
• 平均质量: 391.89328
• 单一同位素质量: 391.14514002
• SMILES: n1c(c(cc2c1cc1c(c2)CCC1)CN1CC(=O)NCC1)c1ccc(cc1)Cl
• Canonical SMILES: O=C1NCCN(C1)Cc1cc2cc3CCCc3cc2nc1c1ccc(cc1)Cl
• InChI: InChI=1S/C23H22ClN3O/c24-20-6-4-15(5-7-20)23-19(13-27-9-8-25-22(28)14-27)11-18-10-16-2-1-3-17(16)12-21(18)26-23/h4-7,10-12H,1-3,8-9,13-14H2,(H,25,28)
• InChIKey: VUEXFJNXEPVGOO-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}piperazin-2-one
• IUPAC传统名: 4-{[2-(4-chlorophenyl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}piperazin-2-one
• 别名: 4-{[2-(4-chlorophenyl)-7,8-dihydro-6H-cyclopenta[g]quinolin-3-yl]methyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.9226
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3859668
• LogD (pH = 7.4): 4.387049
• Log P: 4.4402947
• 摩尔折射率: 111.8067 cm^3
• 极化性: 45.64848 Å^3
• 极化表面积: 45.23 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: 1
• Log P: 3.15
• LOG S: -4.75
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 3