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

• ChemBase编号: 746220
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)OC)C)CN1CC(O)(CCC1)C
• Canonical SMILES: COc1cc(ccc1OC)c1nc(c(o1)C)CN1CCCC(C1)(C)O
• InChI: InChI=1S/C19H26N2O4/c1-13-15(11-21-9-5-8-19(2,22)12-21)20-18(25-13)14-6-7-16(23-3)17(10-14)24-4/h6-7,10,22H,5,8-9,11-12H2,1-4H3
• InChIKey: VJUBXLOHMVDTKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.686482
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4380614
• LogD (pH = 7.4): 1.30654
• Log P: 1.9030341
• 摩尔折射率: 106.1073 cm^3
• 极化性: 37.690723 Å^3
• 极化表面积: 67.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.74
• LOG S: -3.06
• 极化表面积: 67.96 Å^2
• 可自由旋转的化学键: 5