4-[4-({4-[5-(3-fluorophenyl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-1-yl}methyl)phenyl]-2-methylbut-3-yn-2-ol

• ChemBase编号: 330287
• 分子式: C28H27F4N3O
• 平均质量: 497.5270928
• 单一同位素质量: 497.20902538
• SMILES: n1c(C(F)(F)F)ncc(c1C1CCN(Cc2ccc(C#CC(O)(C)C)cc2)CC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1cnc(nc1C1CCN(CC1)Cc1ccc(cc1)C#CC(O)(C)C)C(F)(F)F
• InChI: InChI=1S/C28H27F4N3O/c1-27(2,36)13-10-19-6-8-20(9-7-19)18-35-14-11-21(12-15-35)25-24(22-4-3-5-23(29)16-22)17-33-26(34-25)28(30,31)32/h3-9,16-17,21,36H,11-12,14-15,18H2,1-2H3
• InChIKey: IEKZPIKTOGTVKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-({4-[5-(3-fluorophenyl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-1-yl}methyl)phenyl]-2-methylbut-3-yn-2-ol
• IUPAC传统名: 4-[4-({4-[5-(3-fluorophenyl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-1-yl}methyl)phenyl]-2-methylbut-3-yn-2-ol
• 别名: 4-[4-({4-[5-(3-fluorophenyl)-2-(trifluoromethyl)-4-pyrimidinyl]-1-piperidinyl}methyl)phenyl]-2-methyl-3-butyn-2-ol

理论计算性质

JChem

• Acid pKa: 13.715978
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8879259
• LogD (pH = 7.4): 4.630006
• Log P: 5.9699655
• 摩尔折射率: 130.1447 cm^3
• 极化性: 50.169388 Å^3
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.32
• LOG S: -8.51
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 6