2-[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]-N-[(2-methylphenyl)methyl]acetamide

• ChemBase编号: 684023
• 分子式: C20H22ClN3O2
• 平均质量: 371.86058
• 单一同位素质量: 371.14005464
• SMILES: N1(C(=O)CN(CC(=O)NCc2c(C)cccc2)CC1)c1cc(Cl)ccc1
• Canonical SMILES: O=C(CN1CCN(C(=O)C1)c1cccc(c1)Cl)NCc1ccccc1C
• InChI: InChI=1S/C20H22ClN3O2/c1-15-5-2-3-6-16(15)12-22-19(25)13-23-9-10-24(20(26)14-23)18-8-4-7-17(21)11-18/h2-8,11H,9-10,12-14H2,1H3,(H,22,25)
• InChIKey: CGGLKQGLVVAHRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]-N-[(2-methylphenyl)methyl]acetamide
• IUPAC传统名: 2-[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]-N-[(2-methylphenyl)methyl]acetamide
• 别名: 2-[4-(3-chlorophenyl)-3-oxo-1-piperazinyl]-N-(2-methylbenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.599997
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4963033
• LogD (pH = 7.4): 2.5311882
• Log P: 2.5316517
• 摩尔折射率: 102.759 cm^3
• 极化性: 39.644608 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 3.61
• LOG S: -4.99
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5