1-(4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-4,4,4-trifluorobutan-1-one

• ChemBase编号: 715627
• 分子式: C16H26F3N5O
• 平均质量: 361.4057496
• 单一同位素质量: 361.20894514
• SMILES: n1(c(nnc1C1CCN(C(=O)CCC(F)(F)F)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)CCC(F)(F)F)CN(C)C
• InChI: InChI=1S/C16H26F3N5O/c1-4-24-13(11-22(2)3)20-21-15(24)12-6-9-23(10-7-12)14(25)5-8-16(17,18)19/h12H,4-11H2,1-3H3
• InChIKey: UQLVNLYDGNQMAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-4,4,4-trifluorobutan-1-one
• IUPAC传统名: 1-(4-{5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl}piperidin-1-yl)-4,4,4-trifluorobutan-1-one
• 别名: ({4-ethyl-5-[1-(4,4,4-trifluorobutanoyl)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): -0.37337056
• LogD (pH = 7.4): 0.61041
• Log P: 0.66122234
• 摩尔折射率: 91.1934 cm^3
• 极化性: 33.30216 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.34
• LOG S: -2.98
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7