2-{1-[(2-fluorophenyl)methyl]-4-(1H-pyrazol-3-ylmethyl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 685274
• 分子式: C17H23FN4O
• 平均质量: 318.3891232
• 单一同位素质量: 318.1855896
• SMILES: N1(Cc2c(F)cccc2)C(CN(Cc2n[nH]cc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1F)Cc1cc[nH]n1
• InChI: InChI=1S/C17H23FN4O/c18-17-4-2-1-3-14(17)11-22-9-8-21(13-16(22)6-10-23)12-15-5-7-19-20-15/h1-5,7,16,23H,6,8-13H2,(H,19,20)
• InChIKey: TWBDZVPGSPIZIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-fluorophenyl)methyl]-4-(1H-pyrazol-3-ylmethyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(2-fluorophenyl)methyl]-4-(1H-pyrazol-3-ylmethyl)piperazin-2-yl}ethanol
• 别名: 2-[1-(2-fluorobenzyl)-4-(1H-pyrazol-3-ylmethyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 14.18295
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.29866058
• LogD (pH = 7.4): 1.2149208
• Log P: 1.4442179
• 摩尔折射率: 89.4729 cm^3
• 极化性: 34.058105 Å^3
• 极化表面积: 55.39 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: 4
• 质子供体: 2
• Log P: 2.02
• LOG S: -0.69
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 6