4-(4-{3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidine-1-carbonyl}phenyl)-2-methylbut-3-yn-2-ol

• ChemBase编号: 671759
• 分子式: C25H27F2NO3
• 平均质量: 427.4835864
• 单一同位素质量: 427.19590017
• SMILES: N1(C(=O)c2ccc(C#CC(O)(C)C)cc2)CC(Cc2c(cc(cc2)F)F)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1ccc(cc1)C#CC(O)(C)C)Cc1ccc(cc1F)F
• InChI: InChI=1S/C25H27F2NO3/c1-24(2,31)12-10-18-4-6-19(7-5-18)23(30)28-13-3-11-25(16-28,17-29)15-20-8-9-21(26)14-22(20)27/h4-9,14,29,31H,3,11,13,15-17H2,1-2H3
• InChIKey: CSLORBHVYQNEKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidine-1-carbonyl}phenyl)-2-methylbut-3-yn-2-ol
• IUPAC传统名: 4-(4-{3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidine-1-carbonyl}phenyl)-2-methylbut-3-yn-2-ol
• 别名: 4-(4-{[3-(2,4-difluorobenzyl)-3-(hydroxymethyl)-1-piperidinyl]carbonyl}phenyl)-2-methyl-3-butyn-2-ol

理论计算性质

JChem

• Acid pKa: 13.690643
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.8512292
• LogD (pH = 7.4): 3.8512292
• Log P: 3.8512294
• 摩尔折射率: 114.3498 cm^3
• 极化性: 43.603706 Å^3
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.08
• LOG S: -6.44
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 6