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

• ChemBase编号: 542525
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: n1c(cc(o1)CC1(CCN(Cc2cn(nc2)C)CC1)O)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc(c1)CC1(O)CCN(CC1)Cc1cnn(c1)C
• InChI: InChI=1S/C21H26N4O3/c1-24-14-16(13-22-24)15-25-8-6-21(26,7-9-25)12-19-11-20(23-28-19)17-4-3-5-18(10-17)27-2/h3-5,10-11,13-14,26H,6-9,12,15H2,1-2H3
• InChIKey: XDGFLKQNWFAXKV-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-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-ol
• IUPAC传统名: 4-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}-1-[(1-methylpyrazol-4-yl)methyl]piperidin-4-ol
• 别名: 4-{[3-(3-methoxyphenyl)-5-isoxazolyl]methyl}-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.293374
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.52646863
• LogD (pH = 7.4): 1.1363158
• Log P: 1.5287148
• 摩尔折射率: 119.1429 cm^3
• 极化性: 42.167698 Å^3
• 极化表面积: 76.55 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: 1.16
• LOG S: -3.97
• 极化表面积: 76.55 Å^2
• 可自由旋转的化学键: 5