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

• ChemBase编号: 732067
• 分子式: C17H19ClN2O3
• 平均质量: 334.79736
• 单一同位素质量: 334.10842016
• SMILES: c1(nc(oc1C)C)C(=O)N1CCC(CC1)Oc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)OC1CCN(CC1)C(=O)c1nc(oc1C)C
• InChI: InChI=1S/C17H19ClN2O3/c1-11-16(19-12(2)22-11)17(21)20-9-7-15(8-10-20)23-14-5-3-13(18)4-6-14/h3-6,15H,7-10H2,1-2H3
• InChIKey: QQGBSNLQXPCLBZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1778617
• LogD (pH = 7.4): 2.177862
• Log P: 2.177862
• 摩尔折射率: 87.6466 cm^3
• 极化性: 33.34862 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.36
• LOG S: -2.8
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 3