4-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}-1-(1H-1,2,3-triazole-5-carbonyl)piperidin-4-ol

• ChemBase编号: 704677
• 分子式: C19H21N5O4
• 平均质量: 383.40114
• 单一同位素质量: 383.15935418
• SMILES: c1(C(=O)N2CCC(Cc3cc(no3)c3cc(OC)ccc3)(CC2)O)[nH]nnc1
• Canonical SMILES: COc1cccc(c1)c1noc(c1)CC1(O)CCN(CC1)C(=O)c1cnn[nH]1
• InChI: InChI=1S/C19H21N5O4/c1-27-14-4-2-3-13(9-14)16-10-15(28-22-16)11-19(26)5-7-24(8-6-19)18(25)17-12-20-23-21-17/h2-4,9-10,12,26H,5-8,11H2,1H3,(H,20,21,23)
• InChIKey: VZJXEZQGFBFLSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}-1-(1H-1,2,3-triazole-5-carbonyl)piperidin-4-ol
• IUPAC传统名: 4-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}-1-(3H-1,2,3-triazole-4-carbonyl)piperidin-4-ol
• 别名: 4-{[3-(3-methoxyphenyl)-5-isoxazolyl]methyl}-1-(1H-1,2,3-triazol-5-ylcarbonyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 6.1323857
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.21221243
• LogD (pH = 7.4): -0.8275008
• Log P: 0.3007596
• 摩尔折射率: 102.4905 cm^3
• 极化性: 39.05207 Å^3
• 极化表面积: 117.37 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: 7
• 质子供体: 2
• Log P: -0.58
• LOG S: -2.81
• 极化表面积: 117.37 Å^2
• 可自由旋转的化学键: 5