N-(2,6-difluorophenyl)-4-[4-(thiophen-3-yl)-1H-1,2,3-triazol-1-yl]piperidine-1-carboxamide

• ChemBase编号: 610386
• 分子式: C18H17F2N5OS
• 平均质量: 389.4222864
• 单一同位素质量: 389.11218763
• SMILES: n1n(cc(n1)c1cscc1)C1CCN(C(=O)Nc2c(F)cccc2F)CC1
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1)c1ccsc1)Nc1c(F)cccc1F
• InChI: InChI=1S/C18H17F2N5OS/c19-14-2-1-3-15(20)17(14)21-18(26)24-7-4-13(5-8-24)25-10-16(22-23-25)12-6-9-27-11-12/h1-3,6,9-11,13H,4-5,7-8H2,(H,21,26)
• InChIKey: MFGIHUKQGLKLJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,6-difluorophenyl)-4-[4-(thiophen-3-yl)-1H-1,2,3-triazol-1-yl]piperidine-1-carboxamide
• IUPAC传统名: N-(2,6-difluorophenyl)-4-[4-(thiophen-3-yl)-1,2,3-triazol-1-yl]piperidine-1-carboxamide
• 别名: N-(2,6-difluorophenyl)-4-[4-(3-thienyl)-1H-1,2,3-triazol-1-yl]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.309789
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2805438
• LogD (pH = 7.4): 3.2800434
• Log P: 3.280551
• 摩尔折射率: 110.4753 cm^3
• 极化性: 37.53231 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.58
• LOG S: -3.39
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 3