N-cyclohexyl-3-[2-methyl-4-(4-methylphenyl)-5-oxopiperazin-1-yl]propanamide

• ChemBase编号: 625393
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1(C(=O)CN(C(C1)C)CCC(=O)NC1CCCCC1)c1ccc(cc1)C
• Canonical SMILES: CC1CN(C(=O)CN1CCC(=O)NC1CCCCC1)c1ccc(cc1)C
• InChI: InChI=1S/C21H31N3O2/c1-16-8-10-19(11-9-16)24-14-17(2)23(15-21(24)26)13-12-20(25)22-18-6-4-3-5-7-18/h8-11,17-18H,3-7,12-15H2,1-2H3,(H,22,25)
• InChIKey: RMSPRWVHSMPWKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-3-[2-methyl-4-(4-methylphenyl)-5-oxopiperazin-1-yl]propanamide
• IUPAC传统名: N-cyclohexyl-3-[2-methyl-4-(4-methylphenyl)-5-oxopiperazin-1-yl]propanamide
• 别名: N-cyclohexyl-3-[2-methyl-4-(4-methylphenyl)-5-oxo-1-piperazinyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.685025
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.689018
• LogD (pH = 7.4): 2.6128843
• Log P: 2.6559923
• 摩尔折射率: 103.474 cm^3
• 极化性: 40.347065 Å^3
• 极化表面积: 52.65 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: 3.27
• LOG S: -4.6
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5