1-[5-(2,6-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]-3-phenylpiperidine

• ChemBase编号: 433459
• 分子式: C24H26N2O3
• 平均质量: 390.47484
• 单一同位素质量: 390.1943427
• SMILES: c1(C(=O)N2CC(c3ccccc3)CCC2)noc(c1)COc1c(cccc1C)C
• Canonical SMILES: O=C(N1CCCC(C1)c1ccccc1)c1noc(c1)COc1c(C)cccc1C
• InChI: InChI=1S/C24H26N2O3/c1-17-8-6-9-18(2)23(17)28-16-21-14-22(25-29-21)24(27)26-13-7-12-20(15-26)19-10-4-3-5-11-19/h3-6,8-11,14,20H,7,12-13,15-16H2,1-2H3
• InChIKey: VWVLVTUFFFGJEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(2,6-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]-3-phenylpiperidine
• IUPAC传统名: 1-[5-(2,6-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]-3-phenylpiperidine
• 别名: 1-({5-[(2,6-dimethylphenoxy)methyl]-3-isoxazolyl}carbonyl)-3-phenylpiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.884423
• LogD (pH = 7.4): 4.884423
• Log P: 4.884423
• 摩尔折射率: 113.7441 cm^3
• 极化性: 42.863235 Å^3
• 极化表面积: 55.57 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: 4.54
• LOG S: -6.37
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5