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

• ChemBase编号: 658026
• 分子式: C24H30N4O3
• 平均质量: 422.52
• 单一同位素质量: 422.23179084
• SMILES: n1c(cc(o1)CC1(CCN(Cc2nc(c(nc2C)C)C)CC1)O)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc(c1)CC1(O)CCN(CC1)Cc1nc(C)c(nc1C)C
• InChI: InChI=1S/C24H30N4O3/c1-16-17(2)26-23(18(3)25-16)15-28-10-8-24(29,9-11-28)14-21-13-22(27-31-21)19-6-5-7-20(12-19)30-4/h5-7,12-13,29H,8-11,14-15H2,1-4H3
• InChIKey: JDSDCDWEOLYNOO-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-[(trimethylpyrazin-2-yl)methyl]piperidin-4-ol
• IUPAC传统名: 4-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}-1-[(trimethylpyrazin-2-yl)methyl]piperidin-4-ol
• 别名: 4-{[3-(3-methoxyphenyl)-5-isoxazolyl]methyl}-1-[(3,5,6-trimethyl-2-pyrazinyl)methyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.293371
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.1803913
• LogD (pH = 7.4): 1.0431732
• Log P: 1.1410922
• 摩尔折射率: 119.178 cm^3
• 极化性: 47.103245 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: 1.98
• LOG S: -4.98
• 极化表面积: 84.51 Å^2
• 可自由旋转的化学键: 5