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

• ChemBase编号: 493509
• 分子式: C18H18FN5OS
• 平均质量: 371.4318232
• 单一同位素质量: 371.12160944
• SMILES: n1n(cc(n1)c1cscc1)C1CCN(C(=O)Nc2c(F)cccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1)c1ccsc1)Nc1ccccc1F
• InChI: InChI=1S/C18H18FN5OS/c19-15-3-1-2-4-16(15)20-18(25)23-8-5-14(6-9-23)24-11-17(21-22-24)13-7-10-26-12-13/h1-4,7,10-12,14H,5-6,8-9H2,(H,20,25)
• InChIKey: IEFNBHFIKSBGRO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.428275
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1378477
• LogD (pH = 7.4): 3.1378105
• Log P: 3.137849
• 摩尔折射率: 110.2589 cm^3
• 极化性: 37.80436 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: 1.78
• LOG S: -3.43
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 3