(1-{1-[(3,5-difluoro-4-methoxyphenyl)methyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)methanol

• ChemBase编号: 523018
• 分子式: C16H20F2N4O2
• 平均质量: 338.3524064
• 单一同位素质量: 338.15543234
• SMILES: n1n(cc(n1)CO)C1CCN(Cc2cc(c(c(c2)F)OC)F)CC1
• Canonical SMILES: COc1c(F)cc(cc1F)CN1CCC(CC1)n1nnc(c1)CO
• InChI: InChI=1S/C16H20F2N4O2/c1-24-16-14(17)6-11(7-15(16)18)8-21-4-2-13(3-5-21)22-9-12(10-23)19-20-22/h6-7,9,13,23H,2-5,8,10H2,1H3
• InChIKey: CNBHTXHIZHJQPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{1-[(3,5-difluoro-4-methoxyphenyl)methyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)methanol
• IUPAC传统名: (1-{1-[(3,5-difluoro-4-methoxyphenyl)methyl]piperidin-4-yl}-1,2,3-triazol-4-yl)methanol
• 别名: {1-[1-(3,5-difluoro-4-methoxybenzyl)-4-piperidinyl]-1H-1,2,3-triazol-4-yl}methanol

理论计算性质

JChem

• Acid pKa: 13.902028
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4246104
• LogD (pH = 7.4): 1.025406
• Log P: 1.213364
• 摩尔折射率: 96.5718 cm^3
• 极化性: 32.051567 Å^3
• 极化表面积: 63.41 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: 0.27
• LOG S: -0.89
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 5