N-[3-(2-butyl-4-methyl-3-oxopiperazine-1-carbonyl)-4-chlorophenyl]acetamide

• ChemBase编号: 418447
• 分子式: C18H24ClN3O3
• 平均质量: 365.85446
• 单一同位素质量: 365.15061932
• SMILES: N1(C(=O)c2c(ccc(c2)NC(=O)C)Cl)C(C(=O)N(CC1)C)CCCC
• Canonical SMILES: CCCCC1C(=O)N(C)CCN1C(=O)c1cc(ccc1Cl)NC(=O)C
• InChI: InChI=1S/C18H24ClN3O3/c1-4-5-6-16-18(25)21(3)9-10-22(16)17(24)14-11-13(20-12(2)23)7-8-15(14)19/h7-8,11,16H,4-6,9-10H2,1-3H3,(H,20,23)
• InChIKey: DRDCYOIBBOHYKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2-butyl-4-methyl-3-oxopiperazine-1-carbonyl)-4-chlorophenyl]acetamide
• IUPAC传统名: N-[3-(2-butyl-4-methyl-3-oxopiperazine-1-carbonyl)-4-chlorophenyl]acetamide
• 别名: N-{3-[(2-butyl-4-methyl-3-oxopiperazin-1-yl)carbonyl]-4-chlorophenyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.008583
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.040285
• LogD (pH = 7.4): 2.040285
• Log P: 2.040285
• 摩尔折射率: 98.5487 cm^3
• 极化性: 37.030674 Å^3
• 极化表面积: 69.72 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: 3.52
• LOG S: -4.88
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5