N-[4-(3-chlorophenyl)phenyl]-4-ethyl-2-methyl-3-oxopiperazine-1-carboxamide

• ChemBase编号: 549128
• 分子式: C20H22ClN3O2
• 平均质量: 371.86058
• 单一同位素质量: 371.14005464
• SMILES: N1(C(=O)Nc2ccc(c3cc(Cl)ccc3)cc2)C(C(=O)N(CC1)CC)C
• Canonical SMILES: CCN1CCN(C(C1=O)C)C(=O)Nc1ccc(cc1)c1cccc(c1)Cl
• InChI: InChI=1S/C20H22ClN3O2/c1-3-23-11-12-24(14(2)19(23)25)20(26)22-18-9-7-15(8-10-18)16-5-4-6-17(21)13-16/h4-10,13-14H,3,11-12H2,1-2H3,(H,22,26)
• InChIKey: ASXUUJJRIVKSHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(3-chlorophenyl)phenyl]-4-ethyl-2-methyl-3-oxopiperazine-1-carboxamide
• IUPAC传统名: N-[4-(3-chlorophenyl)phenyl]-4-ethyl-2-methyl-3-oxopiperazine-1-carboxamide
• 别名: N-(3'-chlorobiphenyl-4-yl)-4-ethyl-2-methyl-3-oxopiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.28953
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.448473
• LogD (pH = 7.4): 3.4484723
• Log P: 3.448473
• 摩尔折射率: 104.3058 cm^3
• 极化性: 40.67399 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 3.49
• LOG S: -4.89
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3