2-[2-(4-methyl-2-phenylpiperazin-1-yl)-2-oxoethyl]-1,2-dihydrophthalazin-1-one

• ChemBase编号: 766946
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)N1C(CN(CC1)C)c1ccccc1
• Canonical SMILES: CN1CCN(C(C1)c1ccccc1)C(=O)Cn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C21H22N4O2/c1-23-11-12-24(19(14-23)16-7-3-2-4-8-16)20(26)15-25-21(27)18-10-6-5-9-17(18)13-22-25/h2-10,13,19H,11-12,14-15H2,1H3
• InChIKey: LTLDXGUJRPYNLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(4-methyl-2-phenylpiperazin-1-yl)-2-oxoethyl]-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 2-[2-(4-methyl-2-phenylpiperazin-1-yl)-2-oxoethyl]phthalazin-1-one
• 别名: 2-[2-(4-methyl-2-phenyl-1-piperazinyl)-2-oxoethyl]-1(2H)-phthalazinone

理论计算性质

JChem

• Acid pKa: 15.51208
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.46023655
• LogD (pH = 7.4): 1.8196415
• Log P: 1.9633176
• 摩尔折射率: 105.1073 cm^3
• 极化性: 39.4749 Å^3
• 极化表面积: 56.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.9
• LOG S: -3.46
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3