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

• ChemBase编号: 823939
• 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)Cc1sccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cccs1)Cc1ccc(c(c1)OC)F
• InChI: InChI=1S/C19H25FN2O2S/c1-24-19-11-15(4-5-18(19)20)12-21-7-8-22(16(13-21)6-9-23)14-17-3-2-10-25-17/h2-5,10-11,16,23H,6-9,12-14H2,1H3
• InChIKey: JQJZGWWVPNRANV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921742
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.20535758
• LogD (pH = 7.4): 1.9793018
• Log P: 2.8137722
• 摩尔折射率: 99.6608 cm^3
• 极化性: 38.4279 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: -1.2
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6