1-[1-(cyclohexylmethyl)-1H-1,2,3-triazole-4-carbonyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol

• ChemBase编号: 424212
• 分子式: C22H27F3N4O2
• 平均质量: 436.4705896
• 单一同位素质量: 436.20861078
• SMILES: c1(nnn(c1)CC1CCCCC1)C(=O)N1CCC(c2cc(C(F)(F)F)ccc2)(CC1)O
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCCC1)N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H27F3N4O2/c23-22(24,25)18-8-4-7-17(13-18)21(31)9-11-28(12-10-21)20(30)19-15-29(27-26-19)14-16-5-2-1-3-6-16/h4,7-8,13,15-16,31H,1-3,5-6,9-12,14H2
• InChIKey: GGAVOSCRUARQJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(cyclohexylmethyl)-1H-1,2,3-triazole-4-carbonyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• IUPAC传统名: 1-[1-(cyclohexylmethyl)-1,2,3-triazole-4-carbonyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• 别名: 1-{[1-(cyclohexylmethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4-[3-(trifluoromethyl)phenyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.929952
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6625059
• LogD (pH = 7.4): 3.6625059
• Log P: 3.6625059
• 摩尔折射率: 121.7634 cm^3
• 极化性: 40.994347 Å^3
• 极化表面积: 71.25 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: 2.89
• LOG S: -6.88
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4