2-(4-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}-1-(1-methylpiperidin-4-yl)piperazin-2-yl)ethan-1-ol

• ChemBase编号: 524198
• 分子式: C22H32FN5O
• 平均质量: 401.5207832
• 单一同位素质量: 401.25908889
• SMILES: N1(C(CN(Cc2c(n3nccc3)ccc(c2)F)CC1)CCO)C1CCN(CC1)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C)Cc1cc(F)ccc1n1cccn1
• InChI: InChI=1S/C22H32FN5O/c1-25-10-5-20(6-11-25)27-13-12-26(17-21(27)7-14-29)16-18-15-19(23)3-4-22(18)28-9-2-8-24-28/h2-4,8-9,15,20-21,29H,5-7,10-14,16-17H2,1H3
• InChIKey: ZGIFCFNRGNFRTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}-1-(1-methylpiperidin-4-yl)piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[5-fluoro-2-(pyrazol-1-yl)phenyl]methyl}-1-(1-methylpiperidin-4-yl)piperazin-2-yl)ethanol
• 别名: 2-[4-[5-fluoro-2-(1H-pyrazol-1-yl)benzyl]-1-(1-methyl-4-piperidinyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.8213918
• LogD (pH = 7.4): -0.73360556
• Log P: 1.4467136
• 摩尔折射率: 115.5079 cm^3
• 极化性: 44.73272 Å^3
• 极化表面积: 47.77 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: 6
• 质子供体: 1
• Log P: 2.45
• LOG S: -1.35
• 极化表面积: 47.77 Å^2
• 可自由旋转的化学键: 6