1-(dimethyl-1,3-oxazole-4-carbonyl)-4-(4-methoxyphenoxy)piperidine

• ChemBase编号: 786556
• 分子式: C18H22N2O4
• 平均质量: 330.37828
• 单一同位素质量: 330.15795719
• SMILES: c1(nc(oc1C)C)C(=O)N1CCC(CC1)Oc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)OC1CCN(CC1)C(=O)c1nc(oc1C)C
• InChI: InChI=1S/C18H22N2O4/c1-12-17(19-13(2)23-12)18(21)20-10-8-16(9-11-20)24-15-6-4-14(22-3)5-7-15/h4-7,16H,8-11H2,1-3H3
• InChIKey: AFOOHYMLZIGDGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4161458
• LogD (pH = 7.4): 1.4161459
• Log P: 1.4161459
• 摩尔折射率: 89.305 cm^3
• 极化性: 33.984615 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: 0.63
• LOG S: -2.15
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 4