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

• ChemBase编号: 626194
• 分子式: C24H32N2O3
• 平均质量: 396.52248
• 单一同位素质量: 396.24129289
• SMILES: N1(C(CN(Cc2ccc(C(=O)OC)cc2)CC1)CCO)CCCc1ccccc1
• Canonical SMILES: OCCC1CN(CCN1CCCc1ccccc1)Cc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C24H32N2O3/c1-29-24(28)22-11-9-21(10-12-22)18-25-15-16-26(23(19-25)13-17-27)14-5-8-20-6-3-2-4-7-20/h2-4,6-7,9-12,23,27H,5,8,13-19H2,1H3
• InChIKey: GZNTUQIPBYHOHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[3-(2-hydroxyethyl)-4-(3-phenylpropyl)piperazin-1-yl]methyl}benzoate
• IUPAC传统名: methyl 4-{[3-(2-hydroxyethyl)-4-(3-phenylpropyl)piperazin-1-yl]methyl}benzoate
• 别名: methyl 4-{[3-(2-hydroxyethyl)-4-(3-phenylpropyl)-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): 0.5902743
• LogD (pH = 7.4): 2.2798774
• Log P: 3.652567
• 摩尔折射率: 117.4726 cm^3
• 极化性: 45.63127 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.44
• LOG S: -2.75
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 9