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

• ChemBase编号: 441274
• 分子式: C19H26FN5O
• 平均质量: 359.4410432
• 单一同位素质量: 359.2121387
• SMILES: n1(c(nnc1C1CCN(C(=O)c2cc(c(cc2)F)C)CC1)CN(C)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)C(=O)c1ccc(c(c1)C)F)C
• InChI: InChI=1S/C19H26FN5O/c1-13-11-15(5-6-16(13)20)19(26)25-9-7-14(8-10-25)18-22-21-17(24(18)4)12-23(2)3/h5-6,11,14H,7-10,12H2,1-4H3
• InChIKey: FDADHRKIDWRTFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({5-[1-(4-fluoro-3-methylbenzoyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
• IUPAC传统名: ({5-[1-(4-fluoro-3-methylbenzoyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl}methyl)dimethylamine
• 别名: ({5-[1-(4-fluoro-3-methylbenzoyl)piperidin-4-yl]-4-methyl-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): 0.4405531
• LogD (pH = 7.4): 1.4281068
• Log P: 1.479446
• 摩尔折射率: 102.3617 cm^3
• 极化性: 37.423958 Å^3
• 极化表面积: 54.26 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: 0
• Log P: 1.02
• LOG S: -2.69
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4