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

• ChemBase编号: 777157
• 分子式: C19H27FN4O
• 平均质量: 346.4422832
• 单一同位素质量: 346.21688972
• SMILES: N1(C(CN(CC1)CCCn1nccc1)CCO)Cc1ccc(F)cc1
• Canonical SMILES: OCCC1CN(CCCn2cccn2)CCN1Cc1ccc(cc1)F
• InChI: InChI=1S/C19H27FN4O/c20-18-5-3-17(4-6-18)15-23-13-12-22(16-19(23)7-14-25)9-2-11-24-10-1-8-21-24/h1,3-6,8,10,19,25H,2,7,9,11-16H2
• InChIKey: KUSRTVMOAMBBSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-fluorophenyl)methyl]-4-[3-(1H-pyrazol-1-yl)propyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(4-fluorophenyl)methyl]-4-[3-(pyrazol-1-yl)propyl]piperazin-2-yl}ethanol
• 别名: 2-{1-(4-fluorobenzyl)-4-[3-(1H-pyrazol-1-yl)propyl]-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): -1.3451297
• LogD (pH = 7.4): 0.3822143
• Log P: 1.6236296
• 摩尔折射率: 109.5529 cm^3
• 极化性: 37.659504 Å^3
• 极化表面积: 44.53 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: 2.58
• LOG S: -1.84
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 8