4-{1-[1-(dimethyl-1,3-oxazole-4-carbonyl)piperidin-4-yl]ethyl}morpholine

• ChemBase编号: 324260
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: c1(nc(oc1C)C)C(=O)N1CCC(C(N2CCOCC2)C)CC1
• Canonical SMILES: CC(N1CCOCC1)C1CCN(CC1)C(=O)c1nc(oc1C)C
• InChI: InChI=1S/C17H27N3O3/c1-12(19-8-10-22-11-9-19)15-4-6-20(7-5-15)17(21)16-13(2)23-14(3)18-16/h12,15H,4-11H2,1-3H3
• InChIKey: CUFNATPDGNIRTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[1-(dimethyl-1,3-oxazole-4-carbonyl)piperidin-4-yl]ethyl}morpholine
• IUPAC传统名: 4-{1-[1-(dimethyl-1,3-oxazole-4-carbonyl)piperidin-4-yl]ethyl}morpholine
• 别名: 4-(1-{1-[(2,5-dimethyl-1,3-oxazol-4-yl)carbonyl]-4-piperidinyl}ethyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.98544
• LogD (pH = 7.4): -0.21203022
• Log P: 0.60708743
• 摩尔折射率: 88.62 cm^3
• 极化性: 33.731514 Å^3
• 极化表面积: 58.81 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: 5
• 质子供体: 0
• Log P: -0.96
• LOG S: -2.03
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 3