1-(4-methylpyrimidin-2-yl)-4-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-ol

• ChemBase编号: 364271
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(N2CCC(Cc3cc(no3)c3ccccc3)(CC2)O)nc(ccn1)C
• Canonical SMILES: Cc1ccnc(n1)N1CCC(CC1)(O)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C20H22N4O2/c1-15-7-10-21-19(22-15)24-11-8-20(25,9-12-24)14-17-13-18(23-26-17)16-5-3-2-4-6-16/h2-7,10,13,25H,8-9,11-12,14H2,1H3
• InChIKey: HVEXXROVHIGCRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methylpyrimidin-2-yl)-4-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-ol
• IUPAC传统名: 1-(4-methylpyrimidin-2-yl)-4-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-ol
• 别名: 1-(4-methylpyrimidin-2-yl)-4-[(3-phenylisoxazol-5-yl)methyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.291907
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2937212
• LogD (pH = 7.4): 2.311586
• Log P: 2.3118188
• 摩尔折射率: 100.864 cm^3
• 极化性: 38.829857 Å^3
• 极化表面积: 75.28 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: 5
• 质子供体: 1
• Log P: 2.74
• LOG S: -4.09
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 4