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

• ChemBase编号: 333661
• 分子式: C21H24FN3O2
• 平均质量: 369.4325632
• 单一同位素质量: 369.18525524
• SMILES: N1(C(=O)CCC(C(=O)NCCc2ccncc2)C1)CCc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CCN1CC(CCC1=O)C(=O)NCCc1ccncc1
• InChI: InChI=1S/C21H24FN3O2/c22-19-3-1-2-17(14-19)9-13-25-15-18(4-5-20(25)26)21(27)24-12-8-16-6-10-23-11-7-16/h1-3,6-7,10-11,14,18H,4-5,8-9,12-13,15H2,(H,24,27)
• InChIKey: QXYGSKKZTQBZQK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.838187
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7190238
• LogD (pH = 7.4): 1.8335828
• Log P: 1.835319
• 摩尔折射率: 101.3551 cm^3
• 极化性: 38.791805 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.92
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7