2-methyl-3-[2-methyl-4-(4-methylphenyl)piperazine-1-carbonyl]phenol

• ChemBase编号: 533383
• 分子式: C20H24N2O2
• 平均质量: 324.41676
• 单一同位素质量: 324.18377802
• SMILES: N1(C(=O)c2c(c(O)ccc2)C)C(CN(c2ccc(cc2)C)CC1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(C(C1)C)C(=O)c1cccc(c1C)O
• InChI: InChI=1S/C20H24N2O2/c1-14-7-9-17(10-8-14)21-11-12-22(15(2)13-21)20(24)18-5-4-6-19(23)16(18)3/h4-10,15,23H,11-13H2,1-3H3
• InChIKey: BIXCLCNLYIRYJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-[2-methyl-4-(4-methylphenyl)piperazine-1-carbonyl]phenol
• IUPAC传统名: 2-methyl-3-[2-methyl-4-(4-methylphenyl)piperazine-1-carbonyl]phenol
• 别名: 2-methyl-3-{[2-methyl-4-(4-methylphenyl)-1-piperazinyl]carbonyl}phenol

理论计算性质

JChem

• Acid pKa: 9.276312
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.1353283
• LogD (pH = 7.4): 4.143451
• Log P: 4.1493306
• 摩尔折射率: 97.9605 cm^3
• 极化性: 36.507816 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.7
• LOG S: -3.29
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 2