N-[2-(3-fluorophenyl)ethyl]-5-[1-(piperidin-1-yl)ethyl]furan-2-carboxamide

• ChemBase编号: 434850
• 分子式: C20H25FN2O2
• 平均质量: 344.4231032
• 单一同位素质量: 344.19000627
• SMILES: c1(oc(C(=O)NCCc2cc(F)ccc2)cc1)C(N1CCCCC1)C
• Canonical SMILES: Fc1cccc(c1)CCNC(=O)c1ccc(o1)C(N1CCCCC1)C
• InChI: InChI=1S/C20H25FN2O2/c1-15(23-12-3-2-4-13-23)18-8-9-19(25-18)20(24)22-11-10-16-6-5-7-17(21)14-16/h5-9,14-15H,2-4,10-13H2,1H3,(H,22,24)
• InChIKey: AHFDJJNMZPYYDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-fluorophenyl)ethyl]-5-[1-(piperidin-1-yl)ethyl]furan-2-carboxamide
• IUPAC传统名: N-[2-(3-fluorophenyl)ethyl]-5-[1-(piperidin-1-yl)ethyl]furan-2-carboxamide
• 别名: N-[2-(3-fluorophenyl)ethyl]-5-(1-piperidin-1-ylethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.902395
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.8912721
• LogD (pH = 7.4): 2.6589162
• Log P: 3.3919842
• 摩尔折射率: 96.989 cm^3
• 极化性: 36.653748 Å^3
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.07
• LOG S: -4.33
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 6