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

• ChemBase编号: 750334
• 分子式: C15H24F3N5O
• 平均质量: 347.3791696
• 单一同位素质量: 347.19329507
• SMILES: n1(c(nnc1C1CCN(C(=O)CC(F)(F)F)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)CC(F)(F)F)CN(C)C
• InChI: InChI=1S/C15H24F3N5O/c1-4-23-12(10-21(2)3)19-20-14(23)11-5-7-22(8-6-11)13(24)9-15(16,17)18/h11H,4-10H2,1-3H3
• InChIKey: AWJIXAOAXBFOHK-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)-3,3,3-trifluoropropan-1-one
• IUPAC传统名: 1-(4-{5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl}piperidin-1-yl)-3,3,3-trifluoropropan-1-one
• 别名: ({4-ethyl-5-[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

理论计算性质

JChem

• Acid pKa: 10.868337
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6436754
• LogD (pH = 7.4): 0.33995926
• Log P: 0.3909192
• 摩尔折射率: 86.7416 cm^3
• 极化性: 31.489489 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.46
• LOG S: -2.98
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6