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

• ChemBase编号: 745597
• 分子式: C15H17F3N4OS
• 平均质量: 358.3818896
• 单一同位素质量: 358.10751684
• SMILES: c1(nnn(c1)CC1CN(C(=O)CC(F)(F)F)CCC1)c1cscc1
• Canonical SMILES: O=C(N1CCCC(C1)Cn1nnc(c1)c1cscc1)CC(F)(F)F
• InChI: InChI=1S/C15H17F3N4OS/c16-15(17,18)6-14(23)21-4-1-2-11(7-21)8-22-9-13(19-20-22)12-3-5-24-10-12/h3,5,9-11H,1-2,4,6-8H2
• InChIKey: NWJAGTJNURZUIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.866852
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6545658
• LogD (pH = 7.4): 2.6544204
• Log P: 2.6545684
• 摩尔折射率: 95.1893 cm^3
• 极化性: 32.25513 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.4
• LOG S: -3.86
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4