4-[2-butyl-4-(2-methoxyphenyl)-5-oxopiperazin-1-yl]-4-oxobutanamide

• ChemBase编号: 355672
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: N1(C(=O)CN(C(=O)CCC(=O)N)C(C1)CCCC)c1c(OC)cccc1
• Canonical SMILES: CCCCC1CN(C(=O)CN1C(=O)CCC(=O)N)c1ccccc1OC
• InChI: InChI=1S/C19H27N3O4/c1-3-4-7-14-12-22(15-8-5-6-9-16(15)26-2)19(25)13-21(14)18(24)11-10-17(20)23/h5-6,8-9,14H,3-4,7,10-13H2,1-2H3,(H2,20,23)
• InChIKey: PNSHYFGNJPMKLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-butyl-4-(2-methoxyphenyl)-5-oxopiperazin-1-yl]-4-oxobutanamide
• IUPAC传统名: 4-[2-butyl-4-(2-methoxyphenyl)-5-oxopiperazin-1-yl]-4-oxobutanamide
• 别名: 4-[2-butyl-4-(2-methoxyphenyl)-5-oxo-1-piperazinyl]-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 15.1492605
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7103737
• LogD (pH = 7.4): 0.71037376
• Log P: 0.71037376
• 摩尔折射率: 97.0916 cm^3
• 极化性: 37.86074 Å^3
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.63
• LOG S: -3.23
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 8