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

• ChemBase编号: 359248
• 分子式: C24H28F2N2O3
• 平均质量: 430.4875264
• 单一同位素质量: 430.20679921
• SMILES: c1(C(=O)N2CCC(C(N(C(=O)C3CC3)C)Cc3c(cc(cc3)F)F)CC2)c(occ1)C
• Canonical SMILES: Fc1ccc(c(c1)F)CC(N(C(=O)C1CC1)C)C1CCN(CC1)C(=O)c1ccoc1C
• InChI: InChI=1S/C24H28F2N2O3/c1-15-20(9-12-31-15)24(30)28-10-7-16(8-11-28)22(27(2)23(29)17-3-4-17)13-18-5-6-19(25)14-21(18)26/h5-6,9,12,14,16-17,22H,3-4,7-8,10-11,13H2,1-2H3
• InChIKey: NDKOMKJMBYFZPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.4634473
• LogD (pH = 7.4): 3.4634478
• Log P: 3.4634478
• 摩尔折射率: 114.003 cm^3
• 极化性: 42.646297 Å^3
• 极化表面积: 53.76 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: 0
• Log P: 2.48
• LOG S: -4.37
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 6