({4-ethyl-5-[1-(2-fluoro-4-methylbenzoyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

• ChemBase编号: 342512
• 分子式: C20H28FN5O
• 平均质量: 373.4676232
• 单一同位素质量: 373.22778876
• SMILES: n1(c(nnc1C1CCN(C(=O)c2c(cc(cc2)C)F)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)c1ccc(cc1F)C)CN(C)C
• InChI: InChI=1S/C20H28FN5O/c1-5-26-18(13-24(3)4)22-23-19(26)15-8-10-25(11-9-15)20(27)16-7-6-14(2)12-17(16)21/h6-7,12,15H,5,8-11,13H2,1-4H3
• InChIKey: PSXRPJJONYTCOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({4-ethyl-5-[1-(2-fluoro-4-methylbenzoyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
• IUPAC传统名: ({4-ethyl-5-[1-(2-fluoro-4-methylbenzoyl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)dimethylamine
• 别名: ({4-ethyl-5-[1-(2-fluoro-4-methylbenzoyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.80166125
• LogD (pH = 7.4): 1.7854416
• Log P: 1.836254
• 摩尔折射率: 107.1103 cm^3
• 极化性: 39.25976 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.96
• LOG S: -2.74
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5