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

• ChemBase编号: 639221
• 分子式: C19H25FN2O2S
• 平均质量: 364.4774032
• 单一同位素质量: 364.16207727
• SMILES: N1(C(CN(Cc2cc(c(cc2)F)OC)CC1)CCO)Cc1cscc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cscc1)Cc1ccc(c(c1)OC)F
• InChI: InChI=1S/C19H25FN2O2S/c1-24-19-10-15(2-3-18(19)20)11-21-6-7-22(17(13-21)4-8-23)12-16-5-9-25-14-16/h2-3,5,9-10,14,17,23H,4,6-8,11-13H2,1H3
• InChIKey: ZFJQHMDQSTTZKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(4-fluoro-3-methoxyphenyl)methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(4-fluoro-3-methoxyphenyl)methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl}ethanol
• 别名: 2-[4-(4-fluoro-3-methoxybenzyl)-1-(3-thienylmethyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.25812536
• LogD (pH = 7.4): 2.0167413
• Log P: 2.6813326
• 摩尔折射率: 99.8767 cm^3
• 极化性: 38.4253 Å^3
• 极化表面积: 35.94 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: 3.42
• LOG S: -1.14
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6