N-cyclohexyl-N-methyl-4-[4-(4-methylphenyl)-3-oxopiperazin-1-yl]-4-oxobutanamide

• ChemBase编号: 645540
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: N1(C(=O)CN(C(=O)CCC(=O)N(C2CCCCC2)C)CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)CCC(=O)N(C1CCCCC1)C
• InChI: InChI=1S/C22H31N3O3/c1-17-8-10-19(11-9-17)25-15-14-24(16-22(25)28)21(27)13-12-20(26)23(2)18-6-4-3-5-7-18/h8-11,18H,3-7,12-16H2,1-2H3
• InChIKey: SIGKBEIDXZKJKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.306018
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7998542
• LogD (pH = 7.4): 1.7998543
• Log P: 1.7998543
• 摩尔折射率: 108.3324 cm^3
• 极化性: 41.87754 Å^3
• 极化表面积: 60.93 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: 0
• Log P: 2.32
• LOG S: -3.99
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 5