2-({3-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)-6-methoxyphenol

• ChemBase编号: 481958
• 分子式: C22H24FN3O2
• 平均质量: 381.4432632
• 单一同位素质量: 381.18525524
• SMILES: c1(c(C2CN(Cc3c(c(OC)ccc3)O)CCC2)[nH]nc1)c1cc(F)ccc1
• Canonical SMILES: COc1cccc(c1O)CN1CCCC(C1)c1[nH]ncc1c1cccc(c1)F
• InChI: InChI=1S/C22H24FN3O2/c1-28-20-9-3-6-17(22(20)27)14-26-10-4-7-16(13-26)21-19(12-24-25-21)15-5-2-8-18(23)11-15/h2-3,5-6,8-9,11-12,16,27H,4,7,10,13-14H2,1H3,(H,24,25)
• InChIKey: SAXLFVBYSWLVEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({3-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)-6-methoxyphenol
• IUPAC传统名: 2-({3-[4-(3-fluorophenyl)-2H-pyrazol-3-yl]piperidin-1-yl}methyl)-6-methoxyphenol
• 别名: 2-({3-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]-1-piperidinyl}methyl)-6-methoxyphenol

理论计算性质

JChem

• Acid pKa: 8.459897
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.33066112
• LogD (pH = 7.4): 1.6239272
• Log P: 2.5833907
• 摩尔折射率: 108.7261 cm^3
• 极化性: 42.21554 Å^3
• 极化表面积: 61.38 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: 4
• 质子供体: 2
• Log P: 3.5
• LOG S: -4.78
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 4