1-{1-[(2-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol

• ChemBase编号: 364112
• 分子式: C22H20F4N4O2
• 平均质量: 448.4134128
• 单一同位素质量: 448.15223878
• SMILES: c1(nnn(c1)Cc1c(F)cccc1)C(=O)N1CCC(c2cc(C(F)(F)F)ccc2)(CC1)O
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1F)N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H20F4N4O2/c23-18-7-2-1-4-15(18)13-30-14-19(27-28-30)20(31)29-10-8-21(32,9-11-29)16-5-3-6-17(12-16)22(24,25)26/h1-7,12,14,32H,8-11,13H2
• InChIKey: ZFLXNDXUVHFIQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• IUPAC传统名: 1-{1-[(2-fluorophenyl)methyl]-1,2,3-triazole-4-carbonyl}-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• 别名: 1-{[1-(2-fluorobenzyl)-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): 3.4153976
• LogD (pH = 7.4): 3.4153976
• Log P: 3.4153976
• 摩尔折射率: 120.8474 cm^3
• 极化性: 40.031876 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: 2.15
• LOG S: -6.74
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4