N-(3-ethylphenyl)-4-(4-methoxyphenyl)-3-oxopiperazine-1-carboxamide

• ChemBase编号: 767510
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: N1(C(=O)CN(C(=O)Nc2cc(ccc2)CC)CC1)c1ccc(cc1)OC
• Canonical SMILES: CCc1cccc(c1)NC(=O)N1CCN(C(=O)C1)c1ccc(cc1)OC
• InChI: InChI=1S/C20H23N3O3/c1-3-15-5-4-6-16(13-15)21-20(25)22-11-12-23(19(24)14-22)17-7-9-18(26-2)10-8-17/h4-10,13H,3,11-12,14H2,1-2H3,(H,21,25)
• InChIKey: RDLDRUWRQYKUHG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.30301
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.729908
• LogD (pH = 7.4): 2.7299073
• Log P: 2.729908
• 摩尔折射率: 101.0053 cm^3
• 极化性: 38.05421 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: 2.44
• LOG S: -3.86
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4