1-[1-(5-ethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-3-(pyrrolidine-1-carbonyl)piperidine

• ChemBase编号: 441812
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: c1(C(=O)N2CCC(N3CC(C(=O)N4CCCC4)CCC3)CC2)c(onc1)CC
• Canonical SMILES: CCc1oncc1C(=O)N1CCC(CC1)N1CCCC(C1)C(=O)N1CCCC1
• InChI: InChI=1S/C21H32N4O3/c1-2-19-18(14-22-28-19)21(27)24-12-7-17(8-13-24)25-11-5-6-16(15-25)20(26)23-9-3-4-10-23/h14,16-17H,2-13,15H2,1H3
• InChIKey: OQMDYGCNQOVZIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(5-ethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-3-(pyrrolidine-1-carbonyl)piperidine
• IUPAC传统名: 1-[1-(5-ethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-3-(pyrrolidine-1-carbonyl)piperidine
• 别名: 1'-[(5-ethylisoxazol-4-yl)carbonyl]-3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.6946938
• LogD (pH = 7.4): -1.3278627
• Log P: 0.6598986
• 摩尔折射率: 108.8811 cm^3
• 极化性: 40.961407 Å^3
• 极化表面积: 69.89 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: 0.37
• LOG S: -2.35
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 4