N-cyclopentyl-4-[4-(2-ethylphenyl)piperazin-1-yl]-4-oxobutanamide

• ChemBase编号: 789607
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1(C(=O)CCC(=O)NC2CCCC2)CCN(c2c(CC)cccc2)CC1
• Canonical SMILES: CCc1ccccc1N1CCN(CC1)C(=O)CCC(=O)NC1CCCC1
• InChI: InChI=1S/C21H31N3O2/c1-2-17-7-3-6-10-19(17)23-13-15-24(16-14-23)21(26)12-11-20(25)22-18-8-4-5-9-18/h3,6-7,10,18H,2,4-5,8-9,11-16H2,1H3,(H,22,25)
• InChIKey: SOGGKJKZOXKBGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-4-[4-(2-ethylphenyl)piperazin-1-yl]-4-oxobutanamide
• IUPAC传统名: N-cyclopentyl-4-[4-(2-ethylphenyl)piperazin-1-yl]-4-oxobutanamide
• 别名: N-cyclopentyl-4-[4-(2-ethylphenyl)piperazin-1-yl]-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 15.688835
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7048285
• LogD (pH = 7.4): 2.7095313
• Log P: 2.7095916
• 摩尔折射率: 104.4755 cm^3
• 极化性: 39.97276 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: 2
• 质子供体: 1
• Log P: 2.5
• LOG S: -3.94
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6