6-methyl-1-(3-{4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}-3-oxopropyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 695493
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: n1(c(=O)cccc1C)CCC(=O)N1CCC(C(N2CCN(CC2)C)C)CC1
• Canonical SMILES: CN1CCN(CC1)C(C1CCN(CC1)C(=O)CCn1c(C)cccc1=O)C
• InChI: InChI=1S/C21H34N4O2/c1-17-5-4-6-21(27)25(17)12-9-20(26)24-10-7-19(8-11-24)18(2)23-15-13-22(3)14-16-23/h4-6,18-19H,7-16H2,1-3H3
• InChIKey: AJVFRARKQGYEKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.7855122
• LogD (pH = 7.4): -1.371091
• Log P: 0.54911774
• 摩尔折射率: 111.8987 cm^3
• 极化性: 42.207623 Å^3
• 极化表面积: 47.1 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: 4
• 质子供体: 0
• Log P: 0.5
• LOG S: -2.36
• 极化表面积: 48.79 Å^2
• 可自由旋转的化学键: 5