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

• ChemBase编号: 507201
• 分子式: C22H32FN5O
• 平均质量: 401.5207832
• 单一同位素质量: 401.25908889
• SMILES: n1(ncc(c1)CN1CC(N(CC1)C1CCN(CC1)C)CCO)c1c(F)cccc1
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C)Cc1cnn(c1)c1ccccc1F
• InChI: InChI=1S/C22H32FN5O/c1-25-9-6-19(7-10-25)27-12-11-26(17-20(27)8-13-29)15-18-14-24-28(16-18)22-5-3-2-4-21(22)23/h2-5,14,16,19-20,29H,6-13,15,17H2,1H3
• InChIKey: FHWOMFKNLHCRNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1-(1-methylpiperidin-4-yl)piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[1-(2-fluorophenyl)pyrazol-4-yl]methyl}-1-(1-methylpiperidin-4-yl)piperazin-2-yl)ethanol
• 别名: 2-[4-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-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): -3.6211386
• LogD (pH = 7.4): -0.57910395
• Log P: 1.4467136
• 摩尔折射率: 115.5079 cm^3
• 极化性: 44.73971 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: -1.56
• 极化表面积: 47.77 Å^2
• 可自由旋转的化学键: 6