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

• ChemBase编号: 675211
• 分子式: C18H23FN4O
• 平均质量: 330.3998232
• 单一同位素质量: 330.1855896
• SMILES: N1(C(=O)CCn2ncnc2)CC(CCc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CCc1ccccc1F)CCn1cncn1
• InChI: InChI=1S/C18H23FN4O/c19-17-6-2-1-5-16(17)8-7-15-4-3-10-22(12-15)18(24)9-11-23-14-20-13-21-23/h1-2,5-6,13-15H,3-4,7-12H2
• InChIKey: TWCMXPRHZCJSEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}-3-(1H-1,2,4-triazol-1-yl)propan-1-one
• IUPAC传统名: 1-{3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}-3-(1,2,4-triazol-1-yl)propan-1-one
• 别名: 3-[2-(2-fluorophenyl)ethyl]-1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.450731
• LogD (pH = 7.4): 2.450971
• Log P: 2.450974
• 摩尔折射率: 102.6621 cm^3
• 极化性: 34.34565 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.86
• LOG S: -3.54
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6