3-butyl-1-methyl-4-[3-(2-oxoimidazolidin-1-yl)benzoyl]piperazin-2-one

• ChemBase编号: 826605
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: N1(C(=O)c2cc(N3C(=O)NCC3)ccc2)C(C(=O)N(CC1)C)CCCC
• Canonical SMILES: CCCCC1C(=O)N(C)CCN1C(=O)c1cccc(c1)N1CCNC1=O
• InChI: InChI=1S/C19H26N4O3/c1-3-4-8-16-18(25)21(2)11-12-23(16)17(24)14-6-5-7-15(13-14)22-10-9-20-19(22)26/h5-7,13,16H,3-4,8-12H2,1-2H3,(H,20,26)
• InChIKey: DDQPHTUNGJNOER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-butyl-1-methyl-4-[3-(2-oxoimidazolidin-1-yl)benzoyl]piperazin-2-one
• IUPAC传统名: 3-butyl-1-methyl-4-[3-(2-oxoimidazolidin-1-yl)benzoyl]piperazin-2-one
• 别名: 3-butyl-1-methyl-4-[3-(2-oxo-1-imidazolidinyl)benzoyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.58505
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0189121
• LogD (pH = 7.4): 1.0189121
• Log P: 1.0189121
• 摩尔折射率: 98.4642 cm^3
• 极化性: 37.372402 Å^3
• 极化表面积: 72.96 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: 3
• 质子供体: 1
• Log P: -0.17
• LOG S: -2.98
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 5