N-[2-(2,4-difluorophenyl)-1-[1-(2,2-dimethylpropyl)piperidin-4-yl]ethyl]-N-methylfuran-2-carboxamide

• ChemBase编号: 430860
• 分子式: C24H32F2N2O2
• 平均质量: 418.5198864
• 单一同位素质量: 418.24318471
• SMILES: C(=O)(N(C(Cc1c(cc(cc1)F)F)C1CCN(CC(C)(C)C)CC1)C)c1occc1
• Canonical SMILES: Fc1ccc(c(c1)F)CC(N(C(=O)c1ccco1)C)C1CCN(CC1)CC(C)(C)C
• InChI: InChI=1S/C24H32F2N2O2/c1-24(2,3)16-28-11-9-17(10-12-28)21(14-18-7-8-19(25)15-20(18)26)27(4)23(29)22-6-5-13-30-22/h5-8,13,15,17,21H,9-12,14,16H2,1-4H3
• InChIKey: IOGALYFZDPLIHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,4-difluorophenyl)-1-[1-(2,2-dimethylpropyl)piperidin-4-yl]ethyl]-N-methylfuran-2-carboxamide
• IUPAC传统名: N-[2-(2,4-difluorophenyl)-1-[1-(2,2-dimethylpropyl)piperidin-4-yl]ethyl]-N-methylfuran-2-carboxamide
• 别名: N-{2-(2,4-difluorophenyl)-1-[1-(2,2-dimethylpropyl)-4-piperidinyl]ethyl}-N-methyl-2-furamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.4122388
• LogD (pH = 7.4): 2.6907756
• Log P: 4.799501
• 摩尔折射率: 115.2027 cm^3
• 极化性: 43.69768 Å^3
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.3
• LOG S: -4.38
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 7