1-[5-(2,6-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]-4-phenylpiperidine

• ChemBase编号: 496218
• 分子式: C24H26N2O3
• 平均质量: 390.47484
• 单一同位素质量: 390.1943427
• SMILES: c1(noc(c1)COc1c(cccc1C)C)C(=O)N1CCC(CC1)c1ccccc1
• Canonical SMILES: O=C(c1noc(c1)COc1c(C)cccc1C)N1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C24H26N2O3/c1-17-7-6-8-18(2)23(17)28-16-21-15-22(25-29-21)24(27)26-13-11-20(12-14-26)19-9-4-3-5-10-19/h3-10,15,20H,11-14,16H2,1-2H3
• InChIKey: ZNHKEGXVWSDTFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(2,6-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]-4-phenylpiperidine
• IUPAC传统名: 1-[5-(2,6-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]-4-phenylpiperidine
• 别名: 1-({5-[(2,6-dimethylphenoxy)methyl]-3-isoxazolyl}carbonyl)-4-phenylpiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.806469
• LogD (pH = 7.4): 4.806469
• Log P: 4.806469
• 摩尔折射率: 113.8211 cm^3
• 极化性: 42.8634 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: 4.39
• LOG S: -6.34
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5