2-(2-fluorophenyl)-1-{4-[4-(2-hydroxypropan-2-yl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 583062
• 分子式: C18H23FN4O2
• 平均质量: 346.3992232
• 单一同位素质量: 346.18050422
• SMILES: c1(nnn(c1)C1CCN(C(=O)Cc2c(F)cccc2)CC1)C(O)(C)C
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1)C(O)(C)C)Cc1ccccc1F
• InChI: InChI=1S/C18H23FN4O2/c1-18(2,25)16-12-23(21-20-16)14-7-9-22(10-8-14)17(24)11-13-5-3-4-6-15(13)19/h3-6,12,14,25H,7-11H2,1-2H3
• InChIKey: GETUSXAIMUXPSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-fluorophenyl)-1-{4-[4-(2-hydroxypropan-2-yl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(2-fluorophenyl)-1-{4-[4-(2-hydroxypropan-2-yl)-1,2,3-triazol-1-yl]piperidin-1-yl}ethanone
• 别名: 2-(1-{1-[(2-fluorophenyl)acetyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)propan-2-ol

理论计算性质

JChem

• Acid pKa: 13.691056
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5666237
• LogD (pH = 7.4): 1.5666243
• Log P: 1.5666245
• 摩尔折射率: 103.4799 cm^3
• 极化性: 35.06886 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: 4
• 质子供体: 1
• Log P: 1.68
• LOG S: -3.16
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4