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

• ChemBase编号: 829056
• 分子式: C18H23FN4O
• 平均质量: 330.3998232
• 单一同位素质量: 330.1855896
• SMILES: N1(C(=O)CCn2cnnc2)CC(CCc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CCC1CCCN(C1)C(=O)CCn1cnnc1
• InChI: InChI=1S/C18H23FN4O/c19-17-7-5-15(6-8-17)3-4-16-2-1-10-23(12-16)18(24)9-11-22-13-20-21-14-22/h5-8,13-14,16H,1-4,9-12H2
• InChIKey: WIDCCZNKDVGRKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8541124
• LogD (pH = 7.4): 1.8543845
• Log P: 1.854388
• 摩尔折射率: 92.6523 cm^3
• 极化性: 34.35253 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: 3
• 质子供体: 0
• Log P: 2.48
• LOG S: -3.73
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6