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

• ChemBase编号: 520236
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: c1(nc(c(o1)C)CN1CCC(CC1)CO)c1c(ccc(c1)OC)OC
• Canonical SMILES: OCC1CCN(CC1)Cc1nc(oc1C)c1cc(OC)ccc1OC
• InChI: InChI=1S/C19H26N2O4/c1-13-17(11-21-8-6-14(12-22)7-9-21)20-19(25-13)16-10-15(23-2)4-5-18(16)24-3/h4-5,10,14,22H,6-9,11-12H2,1-3H3
• InChIKey: QIAOHPOPLPLIQP-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}piperidin-4-yl)methanol
• IUPAC传统名: (1-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-4-yl)methanol
• 别名: (1-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-4-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.467189
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5282165
• LogD (pH = 7.4): 1.1687227
• Log P: 1.6256553
• 摩尔折射率: 106.5079 cm^3
• 极化性: 37.69547 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: 2.13
• LOG S: -2.54
• 极化表面积: 67.96 Å^2
• 可自由旋转的化学键: 6