1-{4-[2-methyl-4-(4-methylphenyl)piperazin-1-yl]-4-oxobutyl}pyrrolidin-2-one

• ChemBase编号: 352890
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: N1(C(=O)CCCN2C(=O)CCC2)C(CN(c2ccc(cc2)C)CC1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(C(C1)C)C(=O)CCCN1CCCC1=O
• InChI: InChI=1S/C20H29N3O2/c1-16-7-9-18(10-8-16)22-13-14-23(17(2)15-22)20(25)6-4-12-21-11-3-5-19(21)24/h7-10,17H,3-6,11-15H2,1-2H3
• InChIKey: MFQAWVYRQGHCHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[2-methyl-4-(4-methylphenyl)piperazin-1-yl]-4-oxobutyl}pyrrolidin-2-one
• IUPAC传统名: 1-{4-[2-methyl-4-(4-methylphenyl)piperazin-1-yl]-4-oxobutyl}pyrrolidin-2-one
• 别名: 1-{4-[2-methyl-4-(4-methylphenyl)-1-piperazinyl]-4-oxobutyl}-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9423808
• LogD (pH = 7.4): 1.9561908
• Log P: 1.9563698
• 摩尔折射率: 100.3178 cm^3
• 极化性: 38.131485 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.79
• LOG S: -3.23
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5