1-methyl-3-[2-methyl-4-(2-methylphenyl)piperazine-1-carbonyl]-1,2,5,6,7,8-hexahydroquinolin-2-one

• ChemBase编号: 725214
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: c1(c(=O)n(c2c(c1)CCCC2)C)C(=O)N1C(CN(c2c(C)cccc2)CC1)C
• Canonical SMILES: CC1CN(CCN1C(=O)c1cc2CCCCc2n(c1=O)C)c1ccccc1C
• InChI: InChI=1S/C23H29N3O2/c1-16-8-4-6-10-20(16)25-12-13-26(17(2)15-25)23(28)19-14-18-9-5-7-11-21(18)24(3)22(19)27/h4,6,8,10,14,17H,5,7,9,11-13,15H2,1-3H3
• InChIKey: PIAWPEBFNYFOLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-[2-methyl-4-(2-methylphenyl)piperazine-1-carbonyl]-1,2,5,6,7,8-hexahydroquinolin-2-one
• IUPAC传统名: 1-methyl-3-[2-methyl-4-(2-methylphenyl)piperazine-1-carbonyl]-5,6,7,8-tetrahydroquinolin-2-one
• 别名: 1-methyl-3-{[2-methyl-4-(2-methylphenyl)-1-piperazinyl]carbonyl}-5,6,7,8-tetrahydro-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0767705
• LogD (pH = 7.4): 3.0851185
• Log P: 3.0852258
• 摩尔折射率: 114.0644 cm^3
• 极化性: 42.446064 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.65
• LOG S: -4.23
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 2