2-butyl-N-(2,6-diethylphenyl)-4-methyl-3-oxopiperazine-1-carboxamide

• ChemBase编号: 381920
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: N1(C(=O)Nc2c(cccc2CC)CC)C(C(=O)N(CC1)C)CCCC
• Canonical SMILES: CCCCC1C(=O)N(C)CCN1C(=O)Nc1c(CC)cccc1CC
• InChI: InChI=1S/C20H31N3O2/c1-5-8-12-17-19(24)22(4)13-14-23(17)20(25)21-18-15(6-2)10-9-11-16(18)7-3/h9-11,17H,5-8,12-14H2,1-4H3,(H,21,25)
• InChIKey: ADHHRRDTAINVBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-butyl-N-(2,6-diethylphenyl)-4-methyl-3-oxopiperazine-1-carboxamide
• IUPAC传统名: 2-butyl-N-(2,6-diethylphenyl)-4-methyl-3-oxopiperazine-1-carboxamide
• 别名: 2-butyl-N-(2,6-diethylphenyl)-4-methyl-3-oxopiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.558731
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.1680346
• LogD (pH = 7.4): 4.1680346
• Log P: 4.1680346
• 摩尔折射率: 102.6266 cm^3
• 极化性: 38.765533 Å^3
• 极化表面积: 52.65 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: 2
• 质子供体: 1
• Log P: 3.91
• LOG S: -5.06
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6