3-[1-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)piperidin-4-yl]-1-(morpholin-4-yl)propan-1-one

• ChemBase编号: 844738
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: c1(oc(nn1)C1CCC1)N1CCC(CCC(=O)N2CCOCC2)CC1
• Canonical SMILES: O=C(N1CCOCC1)CCC1CCN(CC1)c1nnc(o1)C1CCC1
• InChI: InChI=1S/C18H28N4O3/c23-16(21-10-12-24-13-11-21)5-4-14-6-8-22(9-7-14)18-20-19-17(25-18)15-2-1-3-15/h14-15H,1-13H2
• InChIKey: XHAAWVRCBVDLQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)piperidin-4-yl]-1-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 3-[1-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)piperidin-4-yl]-1-(morpholin-4-yl)propan-1-one
• 别名: 4-{3-[1-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)piperidin-4-yl]propanoyl}morpholine

理论计算性质

JChem

• 极化性: 35.73805 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2225983
• LogD (pH = 7.4): 1.2225989
• Log P: 1.2225989
• 摩尔折射率: 95.5745 cm^3

Provided by Chembridge

• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 0.67
• LOG S: -3.56