2-(4-{[2-(5-methylfuran-2-yl)phenyl]methyl}-1-(thiophen-3-ylmethyl)piperazin-2-yl)ethan-1-ol

• ChemBase编号: 345046
• 分子式: C23H28N2O2S
• 平均质量: 396.54562
• 单一同位素质量: 396.18714915
• SMILES: c1(oc(cc1)C)c1c(CN2CC(N(Cc3cscc3)CC2)CCO)cccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cscc1)Cc1ccccc1c1ccc(o1)C
• InChI: InChI=1S/C23H28N2O2S/c1-18-6-7-23(27-18)22-5-3-2-4-20(22)15-24-10-11-25(21(16-24)8-12-26)14-19-9-13-28-17-19/h2-7,9,13,17,21,26H,8,10-12,14-16H2,1H3
• InChIKey: FTZGAOQMQDRVFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2-(5-methylfuran-2-yl)phenyl]methyl}-1-(thiophen-3-ylmethyl)piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[2-(5-methylfuran-2-yl)phenyl]methyl}-1-(thiophen-3-ylmethyl)piperazin-2-yl)ethanol
• 别名: 2-[4-[2-(5-methyl-2-furyl)benzyl]-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): 0.83190787
• LogD (pH = 7.4): 2.6002653
• Log P: 3.6033354
• 摩尔折射率: 115.8739 cm^3
• 极化性: 45.84162 Å^3
• 极化表面积: 39.85 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: 4.89
• LOG S: -3.53
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 7