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

• ChemBase编号: 771359
• 分子式: C14H22F3N5OS
• 平均质量: 365.4175896
• 单一同位素质量: 365.14971601
• SMILES: n1(c(nnc1CN(C)C)C1CN(C(=O)CSC(F)(F)F)CCC1)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCCN(C1)C(=O)CSC(F)(F)F)C
• InChI: InChI=1S/C14H22F3N5OS/c1-20(2)8-11-18-19-13(21(11)3)10-5-4-6-22(7-10)12(23)9-24-14(15,16)17/h10H,4-9H2,1-3H3
• InChIKey: FUOFQHVJYGRPBV-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)-2-[(trifluoromethyl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-(3-{5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl}piperidin-1-yl)-2-[(trifluoromethyl)sulfanyl]ethanone
• 别名: N,N-dimethyl-1-[4-methyl-5-(1-{[(trifluoromethyl)thio]acetyl}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): 0.04148599
• LogD (pH = 7.4): 1.0279524
• Log P: 1.0791395
• 摩尔折射率: 88.9864 cm^3
• 极化性: 32.772655 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: 2.61
• LOG S: -4.09
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6