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

• ChemBase编号: 408991
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: n1(c(=O)cccc1)CC(=O)N1CC(CCC(=O)N2CCN(CC2)C)CCC1
• Canonical SMILES: CN1CCN(CC1)C(=O)CCC1CCCN(C1)C(=O)Cn1ccccc1=O
• InChI: InChI=1S/C20H30N4O3/c1-21-11-13-22(14-12-21)19(26)8-7-17-5-4-10-23(15-17)20(27)16-24-9-3-2-6-18(24)25/h2-3,6,9,17H,4-5,7-8,10-16H2,1H3
• InChIKey: QDQOKHSYXLPQPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 65.86 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 0.02
• LOG S: -3.26

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 16.292603
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.934311
• LogD (pH = 7.4): -0.532126
• Log P: -0.36930558
• 摩尔折射率: 105.7889 cm^3
• 极化性: 40.065155 Å^3
• 极化表面积: 64.17 Å^2