1-cyclohexyl-4-(2-{1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetyl)piperazin-2-one

• ChemBase编号: 335700
• 分子式: C24H34N4O3
• 平均质量: 426.55176
• 单一同位素质量: 426.26309097
• SMILES: N1(C(=O)CN(C(=O)CC2N(Cc3ccc(cc3)C)CCNC2=O)CC1)C1CCCCC1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCN(C(=O)C1)C1CCCCC1)Cc1ccc(cc1)C
• InChI: InChI=1S/C24H34N4O3/c1-18-7-9-19(10-8-18)16-26-12-11-25-24(31)21(26)15-22(29)27-13-14-28(23(30)17-27)20-5-3-2-4-6-20/h7-10,20-21H,2-6,11-17H2,1H3,(H,25,31)
• InChIKey: BTBLYRWAISNBPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-4-(2-{1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetyl)piperazin-2-one
• IUPAC传统名: 1-cyclohexyl-4-(2-{1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetyl)piperazin-2-one
• 别名: 1-cyclohexyl-4-{[1-(4-methylbenzyl)-3-oxo-2-piperazinyl]acetyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.060821
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.36369804
• LogD (pH = 7.4): 1.4052504
• Log P: 1.464756
• 摩尔折射率: 119.3667 cm^3
• 极化性: 46.369495 Å^3
• 极化表面积: 72.96 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: 4
• 质子供体: 1
• Log P: 4.27
• LOG S: -1.59
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 5