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

• ChemBase编号: 595189
• 分子式: C19H25FN2O2S
• 平均质量: 364.4774032
• 单一同位素质量: 364.16207727
• SMILES: N1(Cc2c(cc(cc2)OC)F)C(CN(Cc2cscc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1F)OC)Cc1cscc1
• InChI: InChI=1S/C19H25FN2O2S/c1-24-18-3-2-16(19(20)10-18)12-22-7-6-21(13-17(22)4-8-23)11-15-5-9-25-14-15/h2-3,5,9-10,14,17,23H,4,6-8,11-13H2,1H3
• InChIKey: FJAMJUPPLOEINA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-4-(thiophen-3-ylmethyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-4-(thiophen-3-ylmethyl)piperazin-2-yl}ethanol
• 别名: 2-[1-(2-fluoro-4-methoxybenzyl)-4-(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): 0.4295893
• LogD (pH = 7.4): 2.1543095
• Log P: 2.6813326
• 摩尔折射率: 99.8767 cm^3
• 极化性: 38.424774 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: 3.62
• LOG S: -0.86
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6