(1-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-methylpiperidin-4-yl)methanol

• ChemBase编号: 614298
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: c1(nc(c(o1)C)CN1CCC(CC1)(CO)C)c1c(ccc(c1)OC)OC
• Canonical SMILES: OCC1(C)CCN(CC1)Cc1nc(oc1C)c1cc(OC)ccc1OC
• InChI: InChI=1S/C20H28N2O4/c1-14-17(12-22-9-7-20(2,13-23)8-10-22)21-19(26-14)16-11-15(24-3)5-6-18(16)25-4/h5-6,11,23H,7-10,12-13H2,1-4H3
• InChIKey: NEGISYYOPOZWSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-methylpiperidin-4-yl)methanol
• IUPAC传统名: (1-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-methylpiperidin-4-yl)methanol
• 别名: (1-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-methylpiperidin-4-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.11422
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.32989153
• LogD (pH = 7.4): 1.4132197
• Log P: 2.0036561
• 摩尔折射率: 110.906 cm^3
• 极化性: 39.535458 Å^3
• 极化表面积: 67.96 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: 6
• 质子供体: 1
• Log P: 2.67
• LOG S: -3.1
• 极化表面积: 67.96 Å^2
• 可自由旋转的化学键: 6