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

• ChemBase编号: 830053
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: N1(C(CN(Cc2ccc(C(=O)OC)cc2)CC1)CCO)CC(C)C
• Canonical SMILES: OCCC1CN(CCN1CC(C)C)Cc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C19H30N2O3/c1-15(2)12-21-10-9-20(14-18(21)8-11-22)13-16-4-6-17(7-5-16)19(23)24-3/h4-7,15,18,22H,8-14H2,1-3H3
• InChIKey: CYGDOSWWEGSLOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921761
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7960206
• LogD (pH = 7.4): 0.76392823
• Log P: 2.439167
• 摩尔折射率: 97.2482 cm^3
• 极化性: 37.943684 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: 3.42
• LOG S: -1.1
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6