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

• ChemBase编号: 531618
• 分子式: C17H23FN4O2
• 平均质量: 334.3885232
• 单一同位素质量: 334.18050422
• SMILES: n1(c(nnc1CO)C1CCN(Cc2c(cc(cc2)OC)F)CC1)C
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCC(CC1)c1nnc(n1C)CO
• InChI: InChI=1S/C17H23FN4O2/c1-21-16(11-23)19-20-17(21)12-5-7-22(8-6-12)10-13-3-4-14(24-2)9-15(13)18/h3-4,9,12,23H,5-8,10-11H2,1-2H3
• InChIKey: GBHNAUFUWGZJST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.833867
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3647492
• LogD (pH = 7.4): 0.31708637
• Log P: 0.74301124
• 摩尔折射率: 91.7278 cm^3
• 极化性: 34.05978 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: 0.89
• LOG S: -1.39
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 5