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

• ChemBase编号: 491434
• 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)Cc1cscc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cscc1)Cc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C20H26N2O3S/c1-25-20(24)18-4-2-16(3-5-18)12-21-8-9-22(19(14-21)6-10-23)13-17-7-11-26-15-17/h2-5,7,11,15,19,23H,6,8-10,12-14H2,1H3
• InChIKey: XSFIAEXUIWYQJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[3-(2-hydroxyethyl)-4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl}benzoate
• IUPAC传统名: methyl 4-{[3-(2-hydroxyethyl)-4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl}benzoate
• 别名: methyl 4-{[3-(2-hydroxyethyl)-4-(3-thienylmethyl)-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): 0.17962581
• LogD (pH = 7.4): 1.9493148
• Log P: 2.699779
• 摩尔折射率: 105.2224 cm^3
• 极化性: 40.661728 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: -2.14
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7