[1-(1-{[2-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carbonyl)piperidin-2-yl]methanol

• ChemBase编号: 587036
• 分子式: C17H19F3N4O2
• 平均质量: 368.3535696
• 单一同位素质量: 368.14601053
• SMILES: c1(C(=O)N2C(CO)CCCC2)nnn(c1)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: OCC1CCCCN1C(=O)c1nnn(c1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C17H19F3N4O2/c18-17(19,20)14-7-2-1-5-12(14)9-23-10-15(21-22-23)16(26)24-8-4-3-6-13(24)11-25/h1-2,5,7,10,13,25H,3-4,6,8-9,11H2
• InChIKey: WCBOKNFNEYWBMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(1-{[2-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carbonyl)piperidin-2-yl]methanol
• IUPAC传统名: [1-(1-{[2-(trifluoromethyl)phenyl]methyl}-1,2,3-triazole-4-carbonyl)piperidin-2-yl]methanol
• 别名: [1-({1-[2-(trifluoromethyl)benzyl]-1H-1,2,3-triazol-4-yl}carbonyl)-2-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.093863
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5264254
• LogD (pH = 7.4): 2.5264256
• Log P: 2.5264256
• 摩尔折射率: 100.509 cm^3
• 极化性: 32.622524 Å^3
• 极化表面积: 71.25 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: 5
• 质子供体: 1
• Log P: 1.79
• LOG S: -4.14
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4