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

• ChemBase编号: 438769
• 分子式: C17H20N2O4
• 平均质量: 316.3517
• 单一同位素质量: 316.14230713
• SMILES: c1(C(=O)N2CCC(Oc3c(OC)cccc3)CC2)ncoc1C
• Canonical SMILES: COc1ccccc1OC1CCN(CC1)C(=O)c1ncoc1C
• InChI: InChI=1S/C17H20N2O4/c1-12-16(18-11-22-12)17(20)19-9-7-13(8-10-19)23-15-6-4-3-5-14(15)21-2/h3-6,11,13H,7-10H2,1-2H3
• InChIKey: CPNCDXDFLYXHDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2930812
• LogD (pH = 7.4): 1.2930812
• Log P: 1.2930812
• 摩尔折射率: 84.8643 cm^3
• 极化性: 32.22789 Å^3
• 极化表面积: 64.8 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: 5
• 质子供体: 0
• Log P: 0.81
• LOG S: -2.2
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 4