2-methyl-6-{1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl}pyrimidin-4-ol

• ChemBase编号: 384607
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n1c(noc1CN1CCC(c2nc(nc(c2)O)C)CC1)c1ccccc1
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCN(CC1)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H21N5O2/c1-13-20-16(11-17(25)21-13)14-7-9-24(10-8-14)12-18-22-19(23-26-18)15-5-3-2-4-6-15/h2-6,11,14H,7-10,12H2,1H3,(H,20,21,25)
• InChIKey: KFOMHRDYFDCGSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-{1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl}pyrimidin-4-ol
• IUPAC传统名: 2-methyl-6-{1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl}pyrimidin-4-ol
• 别名: 2-methyl-6-{1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-4-piperidinyl}-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.693479
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.902617
• LogD (pH = 7.4): 3.3897529
• Log P: 3.5995102
• 摩尔折射率: 109.9257 cm^3
• 极化性: 37.66065 Å^3
• 极化表面积: 88.17 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: 7
• 质子供体: 1
• Log P: 1.55
• LOG S: -2.08
• 极化表面积: 88.17 Å^2
• 可自由旋转的化学键: 4