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

• ChemBase编号: 612689
• 分子式: C21H25F3N4O2
• 平均质量: 422.4440096
• 单一同位素质量: 422.19296072
• SMILES: c1(nnn(c1)C1CCCCC1)C(=O)N1CCC(c2cc(C(F)(F)F)ccc2)(CC1)O
• Canonical SMILES: O=C(c1nnn(c1)C1CCCCC1)N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H25F3N4O2/c22-21(23,24)16-6-4-5-15(13-16)20(30)9-11-27(12-10-20)19(29)18-14-28(26-25-18)17-7-2-1-3-8-17/h4-6,13-14,17,30H,1-3,7-12H2
• InChIKey: PACPKBLIEVWODQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclohexyl-1H-1,2,3-triazole-4-carbonyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• IUPAC传统名: 1-(1-cyclohexyl-1,2,3-triazole-4-carbonyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• 别名: 1-[(1-cyclohexyl-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): 3.3474932
• LogD (pH = 7.4): 3.3474932
• Log P: 3.3474932
• 摩尔折射率: 117.0326 cm^3
• 极化性: 39.175365 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.27
• LOG S: -6.96
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 3