1-(1-{[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)piperidin-3-ol

• ChemBase编号: 392461
• 分子式: C27H33FN4O
• 平均质量: 448.5755232
• 单一同位素质量: 448.26383992
• SMILES: c1(c(nn(c1)c1ccc(cc1)C)c1ccc(cc1)F)CN1CCC(N2CC(O)CCC2)CC1
• Canonical SMILES: OC1CCCN(C1)C1CCN(CC1)Cc1cn(nc1c1ccc(cc1)F)c1ccc(cc1)C
• InChI: InChI=1S/C27H33FN4O/c1-20-4-10-25(11-5-20)32-18-22(27(29-32)21-6-8-23(28)9-7-21)17-30-15-12-24(13-16-30)31-14-2-3-26(33)19-31/h4-11,18,24,26,33H,2-3,12-17,19H2,1H3
• InChIKey: MUKZVHRYADTBBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)piperidin-3-ol
• IUPAC传统名: 1-(1-{[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl}piperidin-4-yl)piperidin-3-ol
• 别名: 1'-{[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-1,4'-bipiperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.886024
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.37895975
• LogD (pH = 7.4): 1.9678993
• Log P: 4.4919286
• 摩尔折射率: 131.9388 cm^3
• 极化性: 52.265575 Å^3
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.47
• LOG S: -5.42
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 5