N-[(2,5-difluorophenyl)methyl]-5-[1-(piperidin-1-yl)ethyl]furan-2-carboxamide

• ChemBase编号: 819407
• 分子式: C19H22F2N2O2
• 平均质量: 348.3869864
• 单一同位素质量: 348.16493439
• SMILES: c1(oc(C(=O)NCc2c(ccc(c2)F)F)cc1)C(N1CCCCC1)C
• Canonical SMILES: CC(c1ccc(o1)C(=O)NCc1cc(F)ccc1F)N1CCCCC1
• InChI: InChI=1S/C19H22F2N2O2/c1-13(23-9-3-2-4-10-23)17-7-8-18(25-17)19(24)22-12-14-11-15(20)5-6-16(14)21/h5-8,11,13H,2-4,9-10,12H2,1H3,(H,22,24)
• InChIKey: RSDKMKMMFSUWJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.751511
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.74580306
• LogD (pH = 7.4): 2.5134015
• Log P: 3.2460248
• 摩尔折射率: 92.4504 cm^3
• 极化性: 34.530624 Å^3
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.63
• LOG S: -4.84
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 5