2-[4-(3-phenylprop-2-yn-1-yl)-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethan-1-ol

• ChemBase编号: 658596
• 分子式: C20H24N2OS
• 平均质量: 340.48236
• 单一同位素质量: 340.1609344
• SMILES: N1(C(CN(CC1)CC#Cc1ccccc1)CCO)Cc1cscc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cscc1)CC#Cc1ccccc1
• InChI: InChI=1S/C20H24N2OS/c23-13-8-20-16-21(10-4-7-18-5-2-1-3-6-18)11-12-22(20)15-19-9-14-24-17-19/h1-3,5-6,9,14,17,20,23H,8,10-13,15-16H2
• InChIKey: XKMBAMOMVSZHRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(3-phenylprop-2-yn-1-yl)-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[4-(3-phenylprop-2-yn-1-yl)-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol
• 别名: 2-[4-(3-phenyl-2-propyn-1-yl)-1-(3-thienylmethyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7926628
• LogD (pH = 7.4): 2.5440218
• Log P: 3.170146
• 摩尔折射率: 98.829 cm^3
• 极化性: 38.82998 Å^3
• 极化表面积: 26.71 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: 3
• 质子供体: 1
• Log P: 3.3
• LOG S: -2.4
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 7