1-(2-methylphenyl)-4-[4-(propan-2-yl)benzoyl]piperazin-2-one

• ChemBase编号: 321839
• 分子式: C21H24N2O2
• 平均质量: 336.42746
• 单一同位素质量: 336.18377802
• SMILES: N1(C(=O)CN(C(=O)c2ccc(cc2)C(C)C)CC1)c1c(C)cccc1
• Canonical SMILES: O=C1CN(CCN1c1ccccc1C)C(=O)c1ccc(cc1)C(C)C
• InChI: InChI=1S/C21H24N2O2/c1-15(2)17-8-10-18(11-9-17)21(25)22-12-13-23(20(24)14-22)19-7-5-4-6-16(19)3/h4-11,15H,12-14H2,1-3H3
• InChIKey: YIQVBMYTLKJRBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylphenyl)-4-[4-(propan-2-yl)benzoyl]piperazin-2-one
• IUPAC传统名: 4-(4-isopropylbenzoyl)-1-(2-methylphenyl)piperazin-2-one
• 别名: 4-(4-isopropylbenzoyl)-1-(2-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.290221
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.634495
• LogD (pH = 7.4): 3.634495
• Log P: 3.634495
• 摩尔折射率: 99.6706 cm^3
• 极化性: 37.79925 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: 2.96
• LOG S: -4.18
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3