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

• ChemBase编号: 776876
• 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)c(=O)[nH]c2c(c1)CCCC2
• Canonical SMILES: CC1CN(CCN1C(=O)c1cc2CCCCc2[nH]c1=O)c1ccccc1C
• InChI: InChI=1S/C22H27N3O2/c1-15-7-3-6-10-20(15)24-11-12-25(16(2)14-24)22(27)18-13-17-8-4-5-9-19(17)23-21(18)26/h3,6-7,10,13,16H,4-5,8-9,11-12,14H2,1-2H3,(H,23,26)
• InChIKey: UYQWPFTYOCBFSX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.963371
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8530934
• LogD (pH = 7.4): 2.8613372
• Log P: 2.8615499
• 摩尔折射率: 109.1677 cm^3
• 极化性: 40.603962 Å^3
• 极化表面积: 52.65 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: 2.3
• LOG S: -3.83
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 2