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

• ChemBase编号: 560104
• 分子式: C17H22ClFN4O2
• 平均质量: 368.8335832
• 单一同位素质量: 368.14153186
• SMILES: n1n(cc(n1)CCO)C1CCN(Cc2c(c(ccc2F)OC)Cl)CC1
• Canonical SMILES: OCCc1nnn(c1)C1CCN(CC1)Cc1c(F)ccc(c1Cl)OC
• InChI: InChI=1S/C17H22ClFN4O2/c1-25-16-3-2-15(19)14(17(16)18)11-22-7-4-13(5-8-22)23-10-12(6-9-24)20-21-23/h2-3,10,13,24H,4-9,11H2,1H3
• InChIKey: VTWZJIMNIBRDMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.52424
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4862385
• LogD (pH = 7.4): 1.7893914
• Log P: 1.9117194
• 摩尔折射率: 105.8596 cm^3
• 极化性: 36.008633 Å^3
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.01
• LOG S: -1.75
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 6