2-(1-{1-[(2,3,6-trifluorophenyl)methyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)ethan-1-ol

• ChemBase编号: 443789
• 分子式: C16H19F3N4O
• 平均质量: 340.3434696
• 单一同位素质量: 340.15109591
• SMILES: n1n(cc(n1)CCO)C1CCN(Cc2c(c(ccc2F)F)F)CC1
• Canonical SMILES: OCCc1nnn(c1)C1CCN(CC1)Cc1c(F)ccc(c1F)F
• InChI: InChI=1S/C16H19F3N4O/c17-14-1-2-15(18)16(19)13(14)10-22-6-3-12(4-7-22)23-9-11(5-8-24)20-21-23/h1-2,9,12,24H,3-8,10H2
• InChIKey: DHMMYQDTNLWCRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{1-[(2,3,6-trifluorophenyl)methyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)ethan-1-ol
• IUPAC传统名: 2-(1-{1-[(2,3,6-trifluorophenyl)methyl]piperidin-4-yl}-1,2,3-triazol-4-yl)ethanol
• 别名: 2-{1-[1-(2,3,6-trifluorobenzyl)-4-piperidinyl]-1H-1,2,3-triazol-4-yl}ethanol

理论计算性质

JChem

• Acid pKa: 15.52424
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.65864944
• LogD (pH = 7.4): 1.6924946
• Log P: 1.75075
• 摩尔折射率: 95.0244 cm^3
• 极化性: 31.029871 Å^3
• 极化表面积: 54.18 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: 4
• 质子供体: 1
• Log P: 0.64
• LOG S: -1.22
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 5