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

• ChemBase编号: 843383
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: N1(C(CN(Cc2ccc(C(=O)OC)cc2)CC1)CCO)Cc1ccccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1)Cc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C22H28N2O3/c1-27-22(26)20-9-7-19(8-10-20)15-23-12-13-24(21(17-23)11-14-25)16-18-5-3-2-4-6-18/h2-10,21,25H,11-17H2,1H3
• InChIKey: ZZCUMIMCWPHVQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[4-benzyl-3-(2-hydroxyethyl)piperazin-1-yl]methyl}benzoate
• IUPAC传统名: methyl 4-{[4-benzyl-3-(2-hydroxyethyl)piperazin-1-yl]methyl}benzoate
• 别名: methyl 4-{[4-benzyl-3-(2-hydroxyethyl)-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): 0.14112392
• LogD (pH = 7.4): 1.9083557
• Log P: 2.919337
• 摩尔折射率: 108.1166 cm^3
• 极化性: 42.017796 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: 3.75
• LOG S: -1.69
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7