1-{1-[(2-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-2-(1,3-thiazol-2-yl)piperidine

• ChemBase编号: 505091
• 分子式: C18H18FN5OS
• 平均质量: 371.4318232
• 单一同位素质量: 371.12160944
• SMILES: c1(C(=O)N2C(c3nccs3)CCCC2)nnn(c1)Cc1c(F)cccc1
• Canonical SMILES: O=C(N1CCCCC1c1nccs1)c1nnn(c1)Cc1ccccc1F
• InChI: InChI=1S/C18H18FN5OS/c19-14-6-2-1-5-13(14)11-23-12-15(21-22-23)18(25)24-9-4-3-7-16(24)17-20-8-10-26-17/h1-2,5-6,8,10,12,16H,3-4,7,9,11H2
• InChIKey: ZOIGWJGJYXCJNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-2-(1,3-thiazol-2-yl)piperidine
• IUPAC传统名: 1-{1-[(2-fluorophenyl)methyl]-1,2,3-triazole-4-carbonyl}-2-(1,3-thiazol-2-yl)piperidine
• 别名: 1-{[1-(2-fluorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-2-(1,3-thiazol-2-yl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0898376
• LogD (pH = 7.4): 3.0900006
• Log P: 3.0900025
• 摩尔折射率: 107.6825 cm^3
• 极化性: 36.059406 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.02
• LOG S: -4.06
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4