4,4,4-trifluoro-1-(3-{[4-(thiophen-3-yl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)butan-1-one

• ChemBase编号: 441521
• 分子式: C16H19F3N4OS
• 平均质量: 372.4084696
• 单一同位素质量: 372.12316691
• SMILES: c1(nnn(c1)CC1CN(C(=O)CCC(F)(F)F)CCC1)c1cscc1
• Canonical SMILES: O=C(N1CCCC(C1)Cn1nnc(c1)c1cscc1)CCC(F)(F)F
• InChI: InChI=1S/C16H19F3N4OS/c17-16(18,19)5-3-15(24)22-6-1-2-12(8-22)9-23-10-14(20-21-23)13-4-7-25-11-13/h4,7,10-12H,1-3,5-6,8-9H2
• InChIKey: ZHMHZIPLDORWIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,4-trifluoro-1-(3-{[4-(thiophen-3-yl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)butan-1-one
• IUPAC传统名: 4,4,4-trifluoro-1-(3-{[4-(thiophen-3-yl)-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)butan-1-one
• 别名: 3-{[4-(3-thienyl)-1H-1,2,3-triazol-1-yl]methyl}-1-(4,4,4-trifluorobutanoyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9248705
• LogD (pH = 7.4): 2.9248717
• Log P: 2.9248717
• 摩尔折射率: 99.6411 cm^3
• 极化性: 34.070538 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 1.58
• LOG S: -3.26
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 10