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

• ChemBase编号: 386034
• 分子式: C17H21FN4O
• 平均质量: 316.3732432
• 单一同位素质量: 316.16993953
• SMILES: N1(C(=O)CCc2n(cnn2)C)C(c2ccc(cc2)F)CCCC1
• Canonical SMILES: Fc1ccc(cc1)C1CCCCN1C(=O)CCc1nncn1C
• InChI: InChI=1S/C17H21FN4O/c1-21-12-19-20-16(21)9-10-17(23)22-11-3-2-4-15(22)13-5-7-14(18)8-6-13/h5-8,12,15H,2-4,9-11H2,1H3
• InChIKey: JQJILUDTWGJUIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4834714
• LogD (pH = 7.4): 1.4836433
• Log P: 1.4836454
• 摩尔折射率: 87.7165 cm^3
• 极化性: 32.510384 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 1.83
• LOG S: -3.07
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4