N-[2-(4-methoxyphenyl)ethyl]-2-methyl-4-(2-methylpropyl)-3-oxopiperazine-1-carboxamide

• ChemBase编号: 429880
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: N1(C(C(=O)N(CC1)CC(C)C)C)C(=O)NCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)N1CCN(C(=O)C1C)CC(C)C
• InChI: InChI=1S/C19H29N3O3/c1-14(2)13-21-11-12-22(15(3)18(21)23)19(24)20-10-9-16-5-7-17(25-4)8-6-16/h5-8,14-15H,9-13H2,1-4H3,(H,20,24)
• InChIKey: AIBDUSKQRZHMAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.318725
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9225926
• LogD (pH = 7.4): 1.9225926
• Log P: 1.9225926
• 摩尔折射率: 97.6328 cm^3
• 极化性: 37.773613 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.74
• LOG S: -4.07
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6