N-[(3,4-difluorophenyl)methyl]-3-[1-(2-methylfuran-3-carbonyl)piperidin-3-yl]propanamide

• ChemBase编号: 861074
• 分子式: C21H24F2N2O3
• 平均质量: 390.4236664
• 单一同位素质量: 390.17549908
• SMILES: c1(C(=O)N2CC(CCC(=O)NCc3cc(c(cc3)F)F)CCC2)c(occ1)C
• Canonical SMILES: O=C(NCc1ccc(c(c1)F)F)CCC1CCCN(C1)C(=O)c1ccoc1C
• InChI: InChI=1S/C21H24F2N2O3/c1-14-17(8-10-28-14)21(27)25-9-2-3-15(13-25)5-7-20(26)24-12-16-4-6-18(22)19(23)11-16/h4,6,8,10-11,15H,2-3,5,7,9,12-13H2,1H3,(H,24,26)
• InChIKey: KJMJRXXASRJLBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-difluorophenyl)methyl]-3-[1-(2-methylfuran-3-carbonyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-[(3,4-difluorophenyl)methyl]-3-[1-(2-methylfuran-3-carbonyl)piperidin-3-yl]propanamide
• 别名: N-(3,4-difluorobenzyl)-3-[1-(2-methyl-3-furoyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.8029585
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8218899
• LogD (pH = 7.4): 2.8218899
• Log P: 2.82189
• 摩尔折射率: 101.8382 cm^3
• 极化性: 37.87176 Å^3
• 极化表面积: 62.55 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: 2.47
• LOG S: -5.11
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 6