methyl N-{2-[2-butyl-4-(4-chlorophenyl)-5-oxopiperazin-1-yl]-2-oxoethyl}carbamate

• ChemBase编号: 331720
• 分子式: C18H24ClN3O4
• 平均质量: 381.85386
• 单一同位素质量: 381.14553394
• SMILES: N1(C(=O)CN(C(=O)CNC(=O)OC)C(C1)CCCC)c1ccc(cc1)Cl
• Canonical SMILES: CCCCC1CN(C(=O)CN1C(=O)CNC(=O)OC)c1ccc(cc1)Cl
• InChI: InChI=1S/C18H24ClN3O4/c1-3-4-5-15-11-21(14-8-6-13(19)7-9-14)17(24)12-22(15)16(23)10-20-18(25)26-2/h6-9,15H,3-5,10-12H2,1-2H3,(H,20,25)
• InChIKey: DIMDWNSJNGFFPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl N-{2-[2-butyl-4-(4-chlorophenyl)-5-oxopiperazin-1-yl]-2-oxoethyl}carbamate
• IUPAC传统名: methyl N-{2-[2-butyl-4-(4-chlorophenyl)-5-oxopiperazin-1-yl]-2-oxoethyl}carbamate
• 别名: methyl {2-[2-butyl-4-(4-chlorophenyl)-5-oxo-1-piperazinyl]-2-oxoethyl}carbamate (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.459138
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9681774
• LogD (pH = 7.4): 1.9681771
• Log P: 1.9681774
• 摩尔折射率: 97.1448 cm^3
• 极化性: 37.952026 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.35
• LOG S: -4.84
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 7