2-methyl-3-[2-methyl-4-(2-methylphenyl)piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1H-indol-4-one

• ChemBase编号: 373505
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: c1(C(=O)N2C(CN(c3c(C)cccc3)CC2)C)c2c([nH]c1C)CCCC2=O
• Canonical SMILES: CC1CN(CCN1C(=O)c1c(C)[nH]c2c1C(=O)CCC2)c1ccccc1C
• InChI: InChI=1S/C22H27N3O2/c1-14-7-4-5-9-18(14)24-11-12-25(15(2)13-24)22(27)20-16(3)23-17-8-6-10-19(26)21(17)20/h4-5,7,9,15,23H,6,8,10-13H2,1-3H3
• InChIKey: OZBHHRCVRJTNSA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.893243
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2824376
• LogD (pH = 7.4): 3.2907727
• Log P: 3.2908924
• 摩尔折射率: 109.1471 cm^3
• 极化性: 40.307133 Å^3
• 极化表面积: 56.41 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: 1
• Log P: 1.42
• LOG S: -3.08
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 2