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

• ChemBase编号: 390391
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)C)C)CN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1Cc1nc(oc1C)c1ccc(c(c1)C)OC
• InChI: InChI=1S/C19H26N2O3/c1-13-10-15(7-8-18(13)23-3)19-20-17(14(2)24-19)11-21-9-5-4-6-16(21)12-22/h7-8,10,16,22H,4-6,9,11-12H2,1-3H3
• InChIKey: UWWZSUNUZHATSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.40550792
• LogD (pH = 7.4): 2.1484315
• Log P: 2.7381186
• 摩尔折射率: 104.6481 cm^3
• 极化性: 36.93185 Å^3
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.111987

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.05
• LOG S: -3.13
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 4