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

• ChemBase编号: 476249
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: n1(c(nnc1CO)C1CCN(Cc2nc(no2)c2ccccc2)CC1)C
• Canonical SMILES: OCc1nnc(n1C)C1CCN(CC1)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C18H22N6O2/c1-23-15(12-25)20-21-18(23)14-7-9-24(10-8-14)11-16-19-17(22-26-16)13-5-3-2-4-6-13/h2-6,14,25H,7-12H2,1H3
• InChIKey: BYJVOLWNQNIUAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.833867
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6723429
• LogD (pH = 7.4): 0.84578484
• Log P: 1.076926
• 摩尔折射率: 110.4024 cm^3
• 极化性: 37.24606 Å^3
• 极化表面积: 93.1 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: 1
• Log P: 1.65
• LOG S: -2.19
• 极化表面积: 93.1 Å^2
• 可自由旋转的化学键: 5