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

• ChemBase编号: 541699
• 分子式: C23H33FN4O
• 平均质量: 400.5327232
• 单一同位素质量: 400.26383992
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN1CC(N(CC2CCCCC2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1CC1CCCCC1)Cc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C23H33FN4O/c24-21-8-6-19(7-9-21)23-20(14-25-26-23)16-27-11-12-28(22(17-27)10-13-29)15-18-4-2-1-3-5-18/h6-9,14,18,22,29H,1-5,10-13,15-17H2,(H,25,26)
• InChIKey: JDPCVOADEQOCBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.485183
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4097211
• LogD (pH = 7.4): 1.7264621
• Log P: 3.785632
• 摩尔折射率: 115.8917 cm^3
• 极化性: 45.730293 Å^3
• 极化表面积: 55.39 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: 2
• Log P: 4.73
• LOG S: -3.01
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 7