4-(cyclohex-3-ene-1-carbonyl)-1-[(3,4-dimethylphenyl)methyl]piperazin-2-one

• ChemBase编号: 564134
• 分子式: C20H26N2O2
• 平均质量: 326.43264
• 单一同位素质量: 326.19942808
• SMILES: N1(C(=O)C2CC=CCC2)CC(=O)N(Cc2cc(c(cc2)C)C)CC1
• Canonical SMILES: O=C1CN(CCN1Cc1ccc(c(c1)C)C)C(=O)C1CCC=CC1
• InChI: InChI=1S/C20H26N2O2/c1-15-8-9-17(12-16(15)2)13-21-10-11-22(14-19(21)23)20(24)18-6-4-3-5-7-18/h3-4,8-9,12,18H,5-7,10-11,13-14H2,1-2H3
• InChIKey: LHXBFSKCGAPZOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclohex-3-ene-1-carbonyl)-1-[(3,4-dimethylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-(cyclohex-3-ene-1-carbonyl)-1-[(3,4-dimethylphenyl)methyl]piperazin-2-one
• 别名: 4-(3-cyclohexen-1-ylcarbonyl)-1-(3,4-dimethylbenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.416569
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8668277
• LogD (pH = 7.4): 2.8668282
• Log P: 2.8668282
• 摩尔折射率: 97.0043 cm^3
• 极化性: 36.66984 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.08
• LOG S: -4.21
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3