1-(1-{[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}piperidin-4-yl)-3-phenylpropan-1-ol

• ChemBase编号: 644028
• 分子式: C25H30FN3O
• 平均质量: 407.5236032
• 单一同位素质量: 407.23729082
• SMILES: c1(c(nn(c1)C)c1c(F)cccc1)CN1CCC(CC1)C(CCc1ccccc1)O
• Canonical SMILES: Cn1nc(c(c1)CN1CCC(CC1)C(CCc1ccccc1)O)c1ccccc1F
• InChI: InChI=1S/C25H30FN3O/c1-28-17-21(25(27-28)22-9-5-6-10-23(22)26)18-29-15-13-20(14-16-29)24(30)12-11-19-7-3-2-4-8-19/h2-10,17,20,24,30H,11-16,18H2,1H3
• InChIKey: MZXIYEJYRZQJPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}piperidin-4-yl)-3-phenylpropan-1-ol
• IUPAC传统名: 1-(1-{[3-(2-fluorophenyl)-1-methylpyrazol-4-yl]methyl}piperidin-4-yl)-3-phenylpropan-1-ol
• 别名: 1-(1-{[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-4-piperidinyl)-3-phenyl-1-propanol

理论计算性质

JChem

• Acid pKa: 14.935266
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0673418
• LogD (pH = 7.4): 3.8369865
• Log P: 4.8144107
• 摩尔折射率: 130.6658 cm^3
• 极化性: 47.02707 Å^3
• 极化表面积: 41.29 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: 1
• Log P: 4.06
• LOG S: -5.75
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 7