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

• ChemBase编号: 820282
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: n1c(cc(o1)CC1(CCN(Cc2cnc(nc2)OC)CC1)O)c1ccccc1
• Canonical SMILES: COc1ncc(cn1)CN1CCC(CC1)(O)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C21H24N4O3/c1-27-20-22-13-16(14-23-20)15-25-9-7-21(26,8-10-25)12-18-11-19(24-28-18)17-5-3-2-4-6-17/h2-6,11,13-14,26H,7-10,12,15H2,1H3
• InChIKey: BYIQRSFQJGGGKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methoxypyrimidin-5-yl)methyl]-4-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-ol
• IUPAC传统名: 1-[(2-methoxypyrimidin-5-yl)methyl]-4-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-ol
• 别名: 1-[(2-methoxy-5-pyrimidinyl)methyl]-4-[(3-phenyl-5-isoxazolyl)methyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.293597
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.35260043
• LogD (pH = 7.4): 1.7123231
• Log P: 1.8561304
• 摩尔折射率: 106.8498 cm^3
• 极化性: 41.8173 Å^3
• 极化表面积: 84.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.51
• LOG S: -3.87
• 极化表面积: 84.51 Å^2
• 可自由旋转的化学键: 5