3-[2-(4-methoxyphenyl)ethyl]-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidine

• ChemBase编号: 597374
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: c1(C(=O)N2CC(CCc3ccc(cc3)OC)CCC2)noc(c1)C
• Canonical SMILES: COc1ccc(cc1)CCC1CCCN(C1)C(=O)c1noc(c1)C
• InChI: InChI=1S/C19H24N2O3/c1-14-12-18(20-24-14)19(22)21-11-3-4-16(13-21)6-5-15-7-9-17(23-2)10-8-15/h7-10,12,16H,3-6,11,13H2,1-2H3
• InChIKey: ZDDBHWIZPNUYRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3018043
• LogD (pH = 7.4): 3.3018043
• Log P: 3.3018043
• 摩尔折射率: 93.5233 cm^3
• 极化性: 35.122936 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: 2.95
• LOG S: -4.49
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4