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

• ChemBase编号: 484444
• 分子式: C20H26N2O3S
• 平均质量: 374.49704
• 单一同位素质量: 374.1664137
• SMILES: N1(C(CN(Cc2ccc(C(=O)OC)cc2)CC1)CCO)Cc1sccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cccs1)Cc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C20H26N2O3S/c1-25-20(24)17-6-4-16(5-7-17)13-21-9-10-22(18(14-21)8-11-23)15-19-3-2-12-26-19/h2-7,12,18,23H,8-11,13-15H2,1H3
• InChIKey: ZRAXCDJUIKMRST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921742
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.1937508
• LogD (pH = 7.4): 1.968218
• Log P: 2.8322184
• 摩尔折射率: 105.0065 cm^3
• 极化性: 40.66436 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: 3.39
• LOG S: -1.66
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7