1-(2-methoxyethyl)-6-oxo-N-[4-(pyridin-2-yl)butyl]piperidine-3-carboxamide

• ChemBase编号: 364303
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: N1(C(=O)CCC(C(=O)NCCCCc2ncccc2)C1)CCOC
• Canonical SMILES: COCCN1CC(CCC1=O)C(=O)NCCCCc1ccccn1
• InChI: InChI=1S/C18H27N3O3/c1-24-13-12-21-14-15(8-9-17(21)22)18(23)20-11-5-3-7-16-6-2-4-10-19-16/h2,4,6,10,15H,3,5,7-9,11-14H2,1H3,(H,20,23)
• InChIKey: MRRWLSANEALHHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-6-oxo-N-[4-(pyridin-2-yl)butyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(2-methoxyethyl)-6-oxo-N-[4-(pyridin-2-yl)butyl]piperidine-3-carboxamide
• 别名: 1-(2-methoxyethyl)-6-oxo-N-[4-(2-pyridinyl)butyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.611813
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.062947266
• LogD (pH = 7.4): 0.38904366
• Log P: 0.39556053
• 摩尔折射率: 91.5928 cm^3
• 极化性: 35.688347 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.74
• LOG S: -2.49
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 8