4-ethyl-3-[1-(3-fluoro-2-methoxybenzoyl)piperidin-4-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 653895
• 分子式: C17H21FN4O3
• 平均质量: 348.3720432
• 单一同位素质量: 348.15976877
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)c2c(c(F)ccc2)OC)CC1)CC
• Canonical SMILES: COc1c(F)cccc1C(=O)N1CCC(CC1)c1n[nH]c(=O)n1CC
• InChI: InChI=1S/C17H21FN4O3/c1-3-22-15(19-20-17(22)24)11-7-9-21(10-8-11)16(23)12-5-4-6-13(18)14(12)25-2/h4-6,11H,3,7-10H2,1-2H3,(H,20,24)
• InChIKey: TXDUZQRAZMAOKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-[1-(3-fluoro-2-methoxybenzoyl)piperidin-4-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-[1-(3-fluoro-2-methoxybenzoyl)piperidin-4-yl]-2H-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-[1-(3-fluoro-2-methoxybenzoyl)piperidin-4-yl]-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.509678
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5733469
• LogD (pH = 7.4): 1.573039
• Log P: 1.5733509
• 摩尔折射率: 90.1585 cm^3
• 极化性: 33.649944 Å^3
• 极化表面积: 74.24 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: -0.06
• LOG S: -3.0
• 极化表面积: 80.22 Å^2
• 可自由旋转的化学键: 4