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

• ChemBase编号: 855823
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: N1(C(=O)c2cc(C(=O)OC)ccc2)C(CN(c2c(C)cccc2)CC1)C
• Canonical SMILES: COC(=O)c1cccc(c1)C(=O)N1CCN(CC1C)c1ccccc1C
• InChI: InChI=1S/C21H24N2O3/c1-15-7-4-5-10-19(15)22-11-12-23(16(2)14-22)20(24)17-8-6-9-18(13-17)21(25)26-3/h4-10,13,16H,11-12,14H2,1-3H3
• InChIKey: COVRZZQWIHBGDD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9344966
• LogD (pH = 7.4): 3.942844
• Log P: 3.9429514
• 摩尔折射率: 102.9637 cm^3
• 极化性: 38.555504 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.84
• LOG S: -4.19
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4