N-{3-[2-butyl-4-(4-chlorophenyl)-5-oxopiperazin-1-yl]-3-oxopropyl}acetamide

• ChemBase编号: 343322
• 分子式: C19H26ClN3O3
• 平均质量: 379.88104
• 单一同位素质量: 379.16626939
• SMILES: N1(C(=O)CN(C(=O)CCNC(=O)C)C(C1)CCCC)c1ccc(cc1)Cl
• Canonical SMILES: CCCCC1CN(C(=O)CN1C(=O)CCNC(=O)C)c1ccc(cc1)Cl
• InChI: InChI=1S/C19H26ClN3O3/c1-3-4-5-17-12-22(16-8-6-15(20)7-9-16)19(26)13-23(17)18(25)10-11-21-14(2)24/h6-9,17H,3-5,10-13H2,1-2H3,(H,21,24)
• InChIKey: WQKGPTRDUYDISO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[2-butyl-4-(4-chlorophenyl)-5-oxopiperazin-1-yl]-3-oxopropyl}acetamide
• IUPAC传统名: N-{3-[2-butyl-4-(4-chlorophenyl)-5-oxopiperazin-1-yl]-3-oxopropyl}acetamide
• 别名: N-{3-[2-butyl-4-(4-chlorophenyl)-5-oxo-1-piperazinyl]-3-oxopropyl}acetamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 15.122009
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.585899
• LogD (pH = 7.4): 1.585899
• Log P: 1.5858991
• 摩尔折射率: 100.2206 cm^3
• 极化性: 39.055706 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 2.42
• LOG S: -4.04
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 7