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

• ChemBase编号: 625319
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: n1c(cc(o1)CC1(CCN(Cc2cnc(nc2)C)CC1)O)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc(c1)CC1(O)CCN(CC1)Cc1cnc(nc1)C
• InChI: InChI=1S/C22H26N4O3/c1-16-23-13-17(14-24-16)15-26-8-6-22(27,7-9-26)12-20-11-21(25-29-20)18-4-3-5-19(10-18)28-2/h3-5,10-11,13-14,27H,6-9,12,15H2,1-2H3
• InChIKey: LKOLBKXFBRTAAA-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-[(2-methylpyrimidin-5-yl)methyl]piperidin-4-ol
• IUPAC传统名: 4-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}-1-[(2-methylpyrimidin-5-yl)methyl]piperidin-4-ol
• 别名: 4-{[3-(3-methoxyphenyl)-5-isoxazolyl]methyl}-1-[(2-methyl-5-pyrimidinyl)methyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.293373
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.09337839
• LogD (pH = 7.4): 1.4030683
• Log P: 1.6189252
• 摩尔折射率: 111.5282 cm^3
• 极化性: 43.574726 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: 1.09
• LOG S: -4.01
• 极化表面积: 84.51 Å^2
• 可自由旋转的化学键: 5