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

• ChemBase编号: 785032
• 分子式: C21H27FN2O3S
• 平均质量: 406.5140832
• 单一同位素质量: 406.17264195
• SMILES: N1(Cc2c(cc(cc2)OC)F)C(CN(Cc2cc(sc2)C(=O)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1F)OC)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C21H27FN2O3S/c1-15(26)21-9-16(14-28-21)11-23-6-7-24(18(13-23)5-8-25)12-17-3-4-19(27-2)10-20(17)22/h3-4,9-10,14,18,25H,5-8,11-13H2,1-2H3
• InChIKey: KBHJTUNPZYIGRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({4-[(2-fluoro-4-methoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)thiophen-2-yl]ethan-1-one
• IUPAC传统名: 1-[4-({4-[(2-fluoro-4-methoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)thiophen-2-yl]ethanone
• 别名: 1-(4-{[4-(2-fluoro-4-methoxybenzyl)-3-(2-hydroxyethyl)-1-piperazinyl]methyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.873086
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2203561
• LogD (pH = 7.4): 2.3045907
• Log P: 2.3714197
• 摩尔折射率: 110.0636 cm^3
• 极化性: 42.19446 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.19
• LOG S: -0.89
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7