2-[4-({3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)phenoxy]pyrimidine

• ChemBase编号: 366211
• 分子式: C25H23F2N5O
• 平均质量: 447.4798264
• 单一同位素质量: 447.18706682
• SMILES: c1(c(C2CN(Cc3ccc(Oc4ncccn4)cc3)CCC2)[nH]nc1)c1c(F)cccc1F
• Canonical SMILES: Fc1cccc(c1c1cn[nH]c1C1CCCN(C1)Cc1ccc(cc1)Oc1ncccn1)F
• InChI: InChI=1S/C25H23F2N5O/c26-21-5-1-6-22(27)23(21)20-14-30-31-24(20)18-4-2-13-32(16-18)15-17-7-9-19(10-8-17)33-25-28-11-3-12-29-25/h1,3,5-12,14,18H,2,4,13,15-16H2,(H,30,31)
• InChIKey: LGEYZXIKCVWXFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.244758
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3905727
• LogD (pH = 7.4): 3.0097387
• Log P: 4.561812
• 摩尔折射率: 123.3495 cm^3
• 极化性: 47.30351 Å^3
• 极化表面积: 66.93 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: 4.17
• LOG S: -5.76
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 6