N-{4-[(2-butyl-4-methyl-3-oxopiperazin-1-yl)methyl]phenyl}acetamide

• ChemBase编号: 855373
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: C1(=O)C(N(Cc2ccc(NC(=O)C)cc2)CCN1C)CCCC
• Canonical SMILES: CCCCC1N(CCN(C1=O)C)Cc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C18H27N3O2/c1-4-5-6-17-18(23)20(3)11-12-21(17)13-15-7-9-16(10-8-15)19-14(2)22/h7-10,17H,4-6,11-13H2,1-3H3,(H,19,22)
• InChIKey: GVSOZBYHOBKNDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.355074
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5286324
• LogD (pH = 7.4): 1.9213214
• Log P: 2.079645
• 摩尔折射率: 93.4148 cm^3
• 极化性: 35.624256 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.04
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6