2-{4-[(4-ethynylphenyl)methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 568575
• 分子式: C20H24N2OS
• 平均质量: 340.48236
• 单一同位素质量: 340.1609344
• SMILES: N1(C(CN(Cc2ccc(C#C)cc2)CC1)CCO)Cc1cscc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cscc1)Cc1ccc(cc1)C#C
• InChI: InChI=1S/C20H24N2OS/c1-2-17-3-5-18(6-4-17)13-21-9-10-22(20(15-21)7-11-23)14-19-8-12-24-16-19/h1,3-6,8,12,16,20,23H,7,9-11,13-15H2
• InChIKey: SFYJFEZQKFPAKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(4-ethynylphenyl)methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(4-ethynylphenyl)methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl}ethanol
• 别名: 2-[4-(4-ethynylbenzyl)-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): 0.21281186
• LogD (pH = 7.4): 1.9875239
• Log P: 2.8471372
• 摩尔折射率: 98.3694 cm^3
• 极化性: 38.8255 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.69
• LOG S: -2.18
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 7