3-(2-{4-[(4-methylphenyl)methyl]-3-oxopiperazin-1-yl}-2-oxoethyl)-2,3-dihydro-1H-isoindol-1-one

• ChemBase编号: 494641
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: C1(=O)NC(CC(=O)N2CC(=O)N(Cc3ccc(cc3)C)CC2)c2c1cccc2
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(CC1=O)C(=O)CC1NC(=O)c2c1cccc2
• InChI: InChI=1S/C22H23N3O3/c1-15-6-8-16(9-7-15)13-24-10-11-25(14-21(24)27)20(26)12-19-17-4-2-3-5-18(17)22(28)23-19/h2-9,19H,10-14H2,1H3,(H,23,28)
• InChIKey: FIZUHJIDDPHIOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{4-[(4-methylphenyl)methyl]-3-oxopiperazin-1-yl}-2-oxoethyl)-2,3-dihydro-1H-isoindol-1-one
• IUPAC传统名: 3-(2-{4-[(4-methylphenyl)methyl]-3-oxopiperazin-1-yl}-2-oxoethyl)-2,3-dihydroisoindol-1-one
• 别名: 3-{2-[4-(4-methylbenzyl)-3-oxo-1-piperazinyl]-2-oxoethyl}-1-isoindolinone

理论计算性质

JChem

• Acid pKa: 14.239335
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3987244
• LogD (pH = 7.4): 1.3987244
• Log P: 1.3987246
• 摩尔折射率: 106.0425 cm^3
• 极化性: 40.209896 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 1.0
• LOG S: -2.81
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4