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

• ChemBase编号: 551465
• 分子式: C16H18F2N4O2
• 平均质量: 336.3365264
• 单一同位素质量: 336.13978228
• SMILES: n1nc(cn1CC1CCN(C(=O)c2cc(c(cc2)F)F)CC1)CO
• Canonical SMILES: OCc1nnn(c1)CC1CCN(CC1)C(=O)c1ccc(c(c1)F)F
• InChI: InChI=1S/C16H18F2N4O2/c17-14-2-1-12(7-15(14)18)16(24)21-5-3-11(4-6-21)8-22-9-13(10-23)19-20-22/h1-2,7,9,11,23H,3-6,8,10H2
• InChIKey: XYQDDMBYPWIGSW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.904898
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1882305
• LogD (pH = 7.4): 1.1882316
• Log P: 1.1882317
• 摩尔折射率: 95.2557 cm^3
• 极化性: 30.899261 Å^3
• 极化表面积: 71.25 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: 4
• 质子供体: 1
• Log P: -0.15
• LOG S: -2.83
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4