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

• ChemBase编号: 850713
• 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)Cc2ccc(F)cc2)CC1)C(O)(C)C
• Canonical SMILES: Fc1ccc(cc1)CC(=O)N1CCC(CC1)n1nnc(c1)C(O)(C)C
• InChI: InChI=1S/C18H23FN4O2/c1-18(2,25)16-12-23(21-20-16)15-7-9-22(10-8-15)17(24)11-13-3-5-14(19)6-4-13/h3-6,12,15,25H,7-11H2,1-2H3
• InChIKey: FQHBBCOMHCTIMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-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-(4-fluorophenyl)-1-{4-[4-(2-hydroxypropan-2-yl)-1,2,3-triazol-1-yl]piperidin-1-yl}ethanone
• 别名: 2-(1-{1-[(4-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: 35.068977 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