2-benzyl-N-(3-chloro-2,6-dimethylphenyl)-3-oxopiperazine-1-carboxamide

• ChemBase编号: 449319
• 分子式: C20H22ClN3O2
• 平均质量: 371.86058
• 单一同位素质量: 371.14005464
• SMILES: C(=O)(N1C(C(=O)NCC1)Cc1ccccc1)Nc1c(c(ccc1C)Cl)C
• Canonical SMILES: O=C(N1CCNC(=O)C1Cc1ccccc1)Nc1c(C)ccc(c1C)Cl
• InChI: InChI=1S/C20H22ClN3O2/c1-13-8-9-16(21)14(2)18(13)23-20(26)24-11-10-22-19(25)17(24)12-15-6-4-3-5-7-15/h3-9,17H,10-12H2,1-2H3,(H,22,25)(H,23,26)
• InChIKey: LSDCFNCMVHOTQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-benzyl-N-(3-chloro-2,6-dimethylphenyl)-3-oxopiperazine-1-carboxamide
• IUPAC传统名: 2-benzyl-N-(3-chloro-2,6-dimethylphenyl)-3-oxopiperazine-1-carboxamide
• 别名: 2-benzyl-N-(3-chloro-2,6-dimethylphenyl)-3-oxopiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.149527
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.9039326
• LogD (pH = 7.4): 3.9039319
• Log P: 3.9039326
• 摩尔折射率: 104.2257 cm^3
• 极化性: 39.181774 Å^3
• 极化表面积: 61.44 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: 2
• 质子供体: 2
• Log P: 2.92
• LOG S: -4.41
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 3