N-cyclopentyl-4-[4-(2-methylphenyl)-3-oxopiperazin-1-yl]-4-oxobutanamide

• ChemBase编号: 350656
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: N1(C(=O)CN(C(=O)CCC(=O)NC2CCCC2)CC1)c1c(C)cccc1
• Canonical SMILES: O=C(NC1CCCC1)CCC(=O)N1CCN(C(=O)C1)c1ccccc1C
• InChI: InChI=1S/C20H27N3O3/c1-15-6-2-5-9-17(15)23-13-12-22(14-20(23)26)19(25)11-10-18(24)21-16-7-3-4-8-16/h2,5-6,9,16H,3-4,7-8,10-14H2,1H3,(H,21,24)
• InChIKey: KXNJGIXKQIJNFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-4-[4-(2-methylphenyl)-3-oxopiperazin-1-yl]-4-oxobutanamide
• IUPAC传统名: N-cyclopentyl-4-[4-(2-methylphenyl)-3-oxopiperazin-1-yl]-4-oxobutanamide
• 别名: N-cyclopentyl-4-[4-(2-methylphenyl)-3-oxo-1-piperazinyl]-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 15.045316
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1316096
• LogD (pH = 7.4): 1.1316096
• Log P: 1.1316096
• 摩尔折射率: 98.8347 cm^3
• 极化性: 38.201958 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: 1.45
• LOG S: -3.04
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5