1-{4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}-3-[5-(2-phenylethyl)-1,3,4-oxadiazol-2-yl]propan-1-one

• ChemBase编号: 333735
• 分子式: C24H34N4O3
• 平均质量: 426.55176
• 单一同位素质量: 426.26309097
• SMILES: n1nc(oc1CCc1ccccc1)CCC(=O)N1CCC(C(N2CCOCC2)C)CC1
• Canonical SMILES: CC(N1CCOCC1)C1CCN(CC1)C(=O)CCc1nnc(o1)CCc1ccccc1
• InChI: InChI=1S/C24H34N4O3/c1-19(27-15-17-30-18-16-27)21-11-13-28(14-12-21)24(29)10-9-23-26-25-22(31-23)8-7-20-5-3-2-4-6-20/h2-6,19,21H,7-18H2,1H3
• InChIKey: SLYOQSDLUGEGDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.96205044
• LogD (pH = 7.4): 0.8113594
• Log P: 1.6304772
• 摩尔折射率: 121.4592 cm^3
• 极化性: 46.315845 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.14
• LOG S: -2.74
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 8