1-[4-(2-butyl-4-methyl-3-oxopiperazine-1-carbonyl)phenyl]imidazolidine-2,4-dione

• ChemBase编号: 699926
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)N2C(C(=O)N(CC2)C)CCCC)cc1
• Canonical SMILES: CCCCC1C(=O)N(C)CCN1C(=O)c1ccc(cc1)N1CC(=O)NC1=O
• InChI: InChI=1S/C19H24N4O4/c1-3-4-5-15-18(26)21(2)10-11-22(15)17(25)13-6-8-14(9-7-13)23-12-16(24)20-19(23)27/h6-9,15H,3-5,10-12H2,1-2H3,(H,20,24,27)
• InChIKey: PPIFJWUBXKPTIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-butyl-4-methyl-3-oxopiperazine-1-carbonyl)phenyl]imidazolidine-2,4-dione
• IUPAC传统名: 1-[4-(2-butyl-4-methyl-3-oxopiperazine-1-carbonyl)phenyl]imidazolidine-2,4-dione
• 别名: 1-{4-[(2-butyl-4-methyl-3-oxo-1-piperazinyl)carbonyl]phenyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.064491
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6565812
• LogD (pH = 7.4): 0.64750236
• Log P: 0.65669835
• 摩尔折射率: 98.5433 cm^3
• 极化性: 37.485466 Å^3
• 极化表面积: 90.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.16
• LOG S: -3.09
• 极化表面积: 90.03 Å^2
• 可自由旋转的化学键: 5