N-[2-(2,4-difluorophenyl)-1-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-4-yl]ethyl]-N-methylcyclopropanecarboxamide

• ChemBase编号: 569998
• 分子式: C25H30F2N2O3
• 平均质量: 444.5141064
• 单一同位素质量: 444.22244927
• SMILES: c1(C(=O)N2CCC(C(N(C(=O)C3CC3)C)Cc3c(cc(cc3)F)F)CC2)c(oc(c1)C)C
• Canonical SMILES: Fc1ccc(c(c1)F)CC(N(C(=O)C1CC1)C)C1CCN(CC1)C(=O)c1cc(oc1C)C
• InChI: InChI=1S/C25H30F2N2O3/c1-15-12-21(16(2)32-15)25(31)29-10-8-17(9-11-29)23(28(3)24(30)18-4-5-18)13-19-6-7-20(26)14-22(19)27/h6-7,12,14,17-18,23H,4-5,8-11,13H2,1-3H3
• InChIKey: MYXBHENXXAEIRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,4-difluorophenyl)-1-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-4-yl]ethyl]-N-methylcyclopropanecarboxamide
• IUPAC传统名: N-[2-(2,4-difluorophenyl)-1-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-4-yl]ethyl]-N-methylcyclopropanecarboxamide
• 别名: N-{2-(2,4-difluorophenyl)-1-[1-(2,5-dimethyl-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): 3.6630087
• LogD (pH = 7.4): 3.6630092
• Log P: 3.6630092
• 摩尔折射率: 119.1527 cm^3
• 极化性: 44.402584 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: 2.98
• LOG S: -5.34
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 6