1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]-2-[1-(propan-2-yl)piperidin-4-yl]ethan-1-one

• ChemBase编号: 631830
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: c1(C2N(C(=O)CC3CCN(CC3)C(C)C)CCC2)nonc1C
• Canonical SMILES: O=C(N1CCCC1c1nonc1C)CC1CCN(CC1)C(C)C
• InChI: InChI=1S/C17H28N4O2/c1-12(2)20-9-6-14(7-10-20)11-16(22)21-8-4-5-15(21)17-13(3)18-23-19-17/h12,14-15H,4-11H2,1-3H3
• InChIKey: DSWOVSNOLQMKRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]-2-[1-(propan-2-yl)piperidin-4-yl]ethan-1-one
• IUPAC传统名: 2-(1-isopropylpiperidin-4-yl)-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]ethanone
• 别名: 1-isopropyl-4-{2-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]-2-oxoethyl}piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.32511
• LogD (pH = 7.4): -0.91498876
• Log P: 1.0095882
• 摩尔折射率: 90.0669 cm^3
• 极化性: 34.278793 Å^3
• 极化表面积: 62.47 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: 0.74
• LOG S: -2.17
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4