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

• ChemBase编号: 361108
• 分子式: C15H24F3N5O
• 平均质量: 347.3791696
• 单一同位素质量: 347.19329507
• SMILES: n1(c(nnc1CN(C)C)C1CN(C(=O)CCC(F)(F)F)CCC1)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCCN(C1)C(=O)CCC(F)(F)F)C
• InChI: InChI=1S/C15H24F3N5O/c1-21(2)10-12-19-20-14(22(12)3)11-5-4-8-23(9-11)13(24)6-7-15(16,17)18/h11H,4-10H2,1-3H3
• InChIKey: UTQSRWZKJMMEAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-4,4,4-trifluorobutan-1-one
• IUPAC传统名: 1-(3-{5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl}piperidin-1-yl)-4,4,4-trifluorobutan-1-one
• 别名: N,N-dimethyl-1-{4-methyl-5-[1-(4,4,4-trifluorobutanoyl)piperidin-3-yl]-4H-1,2,4-triazol-3-yl}methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5773318
• LogD (pH = 7.4): 0.40913484
• Log P: 0.46032184
• 摩尔折射率: 86.2908 cm^3
• 极化性: 31.489447 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: 0.86
• LOG S: -2.47
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6