1-(4-{[3-(2-hydroxyethyl)-4-(2-phenylethyl)piperazin-1-yl]methyl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 566576
• 分子式: C21H28N2O2S
• 平均质量: 372.52422
• 单一同位素质量: 372.18714915
• SMILES: c1(scc(c1)CN1CC(N(CCc2ccccc2)CC1)CCO)C(=O)C
• Canonical SMILES: OCCC1CN(CCN1CCc1ccccc1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C21H28N2O2S/c1-17(25)21-13-19(16-26-21)14-22-10-11-23(20(15-22)8-12-24)9-7-18-5-3-2-4-6-18/h2-6,13,16,20,24H,7-12,14-15H2,1H3
• InChIKey: QYXJQOANPLTEQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[3-(2-hydroxyethyl)-4-(2-phenylethyl)piperazin-1-yl]methyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[3-(2-hydroxyethyl)-4-(2-phenylethyl)piperazin-1-yl]methyl}thiophen-2-yl)ethanone
• 别名: 1-(4-{[3-(2-hydroxyethyl)-4-(2-phenylethyl)-1-piperazinyl]methyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.873088
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.49686489
• LogD (pH = 7.4): 2.2012973
• Log P: 2.6750503
• 摩尔折射率: 108.139 cm^3
• 极化性: 41.76236 Å^3
• 极化表面积: 43.78 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: 4
• 质子供体: 1
• Log P: 3.31
• LOG S: -2.22
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 8