N-(3-methoxyphenyl)-4-(4-methoxyphenyl)-2-methyl-3-oxopiperazine-1-carboxamide

• ChemBase编号: 758227
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: N1(C(=O)Nc2cc(OC)ccc2)C(C(=O)N(CC1)c1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1=O)C)C(=O)Nc1cccc(c1)OC
• InChI: InChI=1S/C20H23N3O4/c1-14-19(24)23(16-7-9-17(26-2)10-8-16)12-11-22(14)20(25)21-15-5-4-6-18(13-15)27-3/h4-10,13-14H,11-12H2,1-3H3,(H,21,25)
• InChIKey: SXFUZIKIALXABC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methoxyphenyl)-4-(4-methoxyphenyl)-2-methyl-3-oxopiperazine-1-carboxamide
• IUPAC传统名: N-(3-methoxyphenyl)-4-(4-methoxyphenyl)-2-methyl-3-oxopiperazine-1-carboxamide
• 别名: N-(3-methoxyphenyl)-4-(4-methoxyphenyl)-2-methyl-3-oxo-1-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.923066
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1830108
• LogD (pH = 7.4): 2.1830096
• Log P: 2.1830108
• 摩尔折射率: 102.3202 cm^3
• 极化性: 38.821865 Å^3
• 极化表面积: 71.11 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: 4
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.91
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4