1-[2-(dimethylamino)ethyl]-6-oxo-N-[2-(pyridin-3-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 323542
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: N1(C(=O)CCC(C(=O)NCCc2cnccc2)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CCC1=O)C(=O)NCCc1cccnc1)C
• InChI: InChI=1S/C17H26N4O2/c1-20(2)10-11-21-13-15(5-6-16(21)22)17(23)19-9-7-14-4-3-8-18-12-14/h3-4,8,12,15H,5-7,9-11,13H2,1-2H3,(H,19,23)
• InChIKey: FWLJWAIPQMZJRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.618513
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.24744
• LogD (pH = 7.4): -1.40254
• Log P: -0.30187273
• 摩尔折射率: 89.7902 cm^3
• 极化性: 34.744854 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.17
• LOG S: -0.81
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6