3-(4-methylphenoxymethyl)-1-(5-propyl-1,2-oxazole-4-carbonyl)piperidine

• ChemBase编号: 424060
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: c1(C(=O)N2CC(COc3ccc(cc3)C)CCC2)c(onc1)CCC
• Canonical SMILES: CCCc1oncc1C(=O)N1CCCC(C1)COc1ccc(cc1)C
• InChI: InChI=1S/C20H26N2O3/c1-3-5-19-18(12-21-25-19)20(23)22-11-4-6-16(13-22)14-24-17-9-7-15(2)8-10-17/h7-10,12,16H,3-6,11,13-14H2,1-2H3
• InChIKey: ROQJLAAKXGZEGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methylphenoxymethyl)-1-(5-propyl-1,2-oxazole-4-carbonyl)piperidine
• IUPAC传统名: 3-(4-methylphenoxymethyl)-1-(5-propyl-1,2-oxazole-4-carbonyl)piperidine
• 别名: 3-[(4-methylphenoxy)methyl]-1-[(5-propyl-4-isoxazolyl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4702256
• LogD (pH = 7.4): 3.470226
• Log P: 3.470226
• 摩尔折射率: 98.3911 cm^3
• 极化性: 36.957977 Å^3
• 极化表面积: 55.57 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: 4
• 质子供体: 0
• Log P: 2.81
• LOG S: -4.1
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6