4-[4-(4-fluorophenyl)-1H-1,2,3-triazol-1-yl]-1-(1,3-thiazole-4-carbonyl)piperidine

• ChemBase编号: 792589
• 分子式: C17H16FN5OS
• 平均质量: 357.4052432
• 单一同位素质量: 357.10595938
• SMILES: n1n(cc(n1)c1ccc(cc1)F)C1CCN(C(=O)c2ncsc2)CC1
• Canonical SMILES: O=C(c1ncsc1)N1CCC(CC1)n1nnc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C17H16FN5OS/c18-13-3-1-12(2-4-13)15-9-23(21-20-15)14-5-7-22(8-6-14)17(24)16-10-25-11-19-16/h1-4,9-11,14H,5-8H2
• InChIKey: JBILDFAGBLWNSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(4-fluorophenyl)-1H-1,2,3-triazol-1-yl]-1-(1,3-thiazole-4-carbonyl)piperidine
• IUPAC传统名: 4-[4-(4-fluorophenyl)-1,2,3-triazol-1-yl]-1-(1,3-thiazole-4-carbonyl)piperidine
• 别名: 4-[4-(4-fluorophenyl)-1H-1,2,3-triazol-1-yl]-1-(1,3-thiazol-4-ylcarbonyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3485243
• LogD (pH = 7.4): 2.3485258
• Log P: 2.3485258
• 摩尔折射率: 103.5282 cm^3
• 极化性: 35.606224 Å^3
• 极化表面积: 63.91 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: 4
• 质子供体: 0
• Log P: 0.95
• LOG S: -2.62
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3