2-(methoxymethyl)-1-{[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}piperidine

• ChemBase编号: 482036
• 分子式: C19H26N2O2
• 平均质量: 314.42194
• 单一同位素质量: 314.19942808
• SMILES: c1(nc(c(o1)C)CN1C(COC)CCCC1)c1c(C)cccc1
• Canonical SMILES: COCC1CCCCN1Cc1nc(oc1C)c1ccccc1C
• InChI: InChI=1S/C19H26N2O2/c1-14-8-4-5-10-17(14)19-20-18(15(2)23-19)12-21-11-7-6-9-16(21)13-22-3/h4-5,8,10,16H,6-7,9,11-13H2,1-3H3
• InChIKey: PGZYXUITEBJPNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1244473
• LogD (pH = 7.4): 2.881658
• Log P: 3.5389166
• 摩尔折射率: 102.9361 cm^3
• 极化性: 36.339825 Å^3
• 极化表面积: 38.5 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: 4
• 质子供体: 0
• Log P: 3.35
• LOG S: -2.74
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 4