1-(dimethyl-1,2-oxazole-4-carbonyl)-4-(2-methoxyphenoxy)piperidine

• ChemBase编号: 572646
• 分子式: C18H22N2O4
• 平均质量: 330.37828
• 单一同位素质量: 330.15795719
• SMILES: c1(C(=O)N2CCC(Oc3c(OC)cccc3)CC2)c(onc1C)C
• Canonical SMILES: COc1ccccc1OC1CCN(CC1)C(=O)c1c(C)noc1C
• InChI: InChI=1S/C18H22N2O4/c1-12-17(13(2)24-19-12)18(21)20-10-8-14(9-11-20)23-16-7-5-4-6-15(16)22-3/h4-7,14H,8-11H2,1-3H3
• InChIKey: GZIBRMQIFPNFRO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4612458
• LogD (pH = 7.4): 1.461255
• Log P: 1.4612551
• 摩尔折射率: 90.5604 cm^3
• 极化性: 33.98327 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: 1.23
• LOG S: -2.66
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 4