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

• ChemBase编号: 408646
• 分子式: C17H19N3O
• 平均质量: 281.35226
• 单一同位素质量: 281.15281224
• SMILES: c1(nc2c(cc3c(c2)CCC3)c(c1)C)N1CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)c1cc(C)c2c(n1)cc1c(c2)CCC1
• InChI: InChI=1S/C17H19N3O/c1-11-7-16(20-6-5-18-17(21)10-20)19-15-9-13-4-2-3-12(13)8-14(11)15/h7-9H,2-6,10H2,1H3,(H,18,21)
• InChIKey: QVDVBKWJXIPQLK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.126608
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7764628
• LogD (pH = 7.4): 2.954429
• Log P: 3.0777006
• 摩尔折射率: 83.4783 cm^3
• 极化性: 32.331093 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.86
• LOG S: -3.69
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 1