2-[1-(thiophen-2-ylmethyl)-4-[(2,3,6-trifluorophenyl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase编号: 643237
• 分子式: C18H21F3N2OS
• 平均质量: 370.4323496
• 单一同位素质量: 370.13266896
• SMILES: c1(c(c(ccc1F)F)F)CN1CC(N(Cc2sccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cccs1)Cc1c(F)ccc(c1F)F
• InChI: InChI=1S/C18H21F3N2OS/c19-16-3-4-17(20)18(21)15(16)12-22-6-7-23(13(10-22)5-8-24)11-14-2-1-9-25-14/h1-4,9,13,24H,5-8,10-12H2
• InChIKey: JDRYEPCXJJIXKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(thiophen-2-ylmethyl)-4-[(2,3,6-trifluorophenyl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(thiophen-2-ylmethyl)-4-[(2,3,6-trifluorophenyl)methyl]piperazin-2-yl]ethanol
• 别名: 2-[1-(2-thienylmethyl)-4-(2,3,6-trifluorobenzyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921742
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9708422
• LogD (pH = 7.4): 2.7037416
• Log P: 3.2568471
• 摩尔折射率: 93.6304 cm^3
• 极化性: 35.33768 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.78
• LOG S: -2.27
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6