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

• ChemBase编号: 703993
• 分子式: C20H26N2O2S
• 平均质量: 358.49764
• 单一同位素质量: 358.17149908
• SMILES: N1(C(CN(Cc2cc(C(=O)C)ccc2)CC1)CCO)Cc1cscc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cscc1)Cc1cccc(c1)C(=O)C
• InChI: InChI=1S/C20H26N2O2S/c1-16(24)19-4-2-3-17(11-19)12-21-7-8-22(20(14-21)5-9-23)13-18-6-10-25-15-18/h2-4,6,10-11,15,20,23H,5,7-9,12-14H2,1H3
• InChIKey: WUSJDRJRFUBYGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.684581
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.402536
• LogD (pH = 7.4): 1.9749544
• Log P: 2.2539496
• 摩尔折射率: 103.5999 cm^3
• 极化性: 39.975235 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.86
• LOG S: -1.56
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7