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

• ChemBase编号: 791511
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: C1(=O)N(CCN(C1C)C(=O)NCc1ccccc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1=O)C)C(=O)NCc1ccccc1
• InChI: InChI=1S/C20H23N3O3/c1-15-19(24)23(17-8-10-18(26-2)11-9-17)13-12-22(15)20(25)21-14-16-6-4-3-5-7-16/h3-11,15H,12-14H2,1-2H3,(H,21,25)
• InChIKey: YMBMKLXRXSPQSC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.675829
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0475867
• LogD (pH = 7.4): 2.0475867
• Log P: 2.0475867
• 摩尔折射率: 98.9112 cm^3
• 极化性: 38.14111 Å^3
• 极化表面积: 61.88 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: 2.28
• LOG S: -3.72
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4