methyl 4-{[3-(2-hydroxyethyl)-4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl}benzoate

• ChemBase编号: 852172
• 分子式: C23H30N2O3
• 平均质量: 382.4959
• 单一同位素质量: 382.22564283
• SMILES: N1(Cc2c(C)cccc2)C(CN(Cc2ccc(C(=O)OC)cc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1C)Cc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C23H30N2O3/c1-18-5-3-4-6-21(18)16-25-13-12-24(17-22(25)11-14-26)15-19-7-9-20(10-8-19)23(27)28-2/h3-10,22,26H,11-17H2,1-2H3
• InChIKey: HGRKTTWNGMFETB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[3-(2-hydroxyethyl)-4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl}benzoate
• IUPAC传统名: methyl 4-{[3-(2-hydroxyethyl)-4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl}benzoate
• 别名: methyl 4-{[3-(2-hydroxyethyl)-4-(2-methylbenzyl)-1-piperazinyl]methyl}benzoate

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5113513
• LogD (pH = 7.4): 2.252628
• Log P: 3.4327583
• 摩尔折射率: 113.1578 cm^3
• 极化性: 43.783516 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.19
• LOG S: -1.82
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7