6-methyl-1-{3-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]-3-oxopropyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 744614
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: n1(c(=O)cccc1C)CCC(=O)N1C(CN(c2c(C)cccc2)CC1)C
• Canonical SMILES: CC1CN(CCN1C(=O)CCn1c(C)cccc1=O)c1ccccc1C
• InChI: InChI=1S/C21H27N3O2/c1-16-7-4-5-9-19(16)22-13-14-24(18(3)15-22)21(26)11-12-23-17(2)8-6-10-20(23)25/h4-10,18H,11-15H2,1-3H3
• InChIKey: AZUURTWTPWLQFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-1-{3-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]-3-oxopropyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-methyl-1-{3-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]-3-oxopropyl}pyridin-2-one
• 别名: 6-methyl-1-{3-[2-methyl-4-(2-methylphenyl)-1-piperazinyl]-3-oxopropyl}-2(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4577618
• LogD (pH = 7.4): 2.4661446
• Log P: 2.4662523
• 摩尔折射率: 107.1693 cm^3
• 极化性: 39.49118 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.37
• LOG S: -3.8
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 4