4-(1-methoxypropan-2-yl)-1-(5-methyl-1,3-oxazole-4-carbonyl)piperidine

• ChemBase编号: 451088
• 分子式: C14H22N2O3
• 平均质量: 266.33608
• 单一同位素质量: 266.16304257
• SMILES: c1(C(=O)N2CCC(CC2)C(COC)C)ncoc1C
• Canonical SMILES: COCC(C1CCN(CC1)C(=O)c1ncoc1C)C
• InChI: InChI=1S/C14H22N2O3/c1-10(8-18-3)12-4-6-16(7-5-12)14(17)13-11(2)19-9-15-13/h9-10,12H,4-8H2,1-3H3
• InChIKey: MBMVLTHWAUZSQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-methoxypropan-2-yl)-1-(5-methyl-1,3-oxazole-4-carbonyl)piperidine
• IUPAC传统名: 4-(1-methoxypropan-2-yl)-1-(5-methyl-1,3-oxazole-4-carbonyl)piperidine
• 别名: 4-(2-methoxy-1-methylethyl)-1-[(5-methyl-1,3-oxazol-4-yl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.95191586
• LogD (pH = 7.4): 0.95191586
• Log P: 0.95191586
• 摩尔折射率: 72.86 cm^3
• 极化性: 27.49391 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.2
• LOG S: -2.28
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4