N-[2-(2,4-difluorophenyl)-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]ethyl]-N-methylpyridine-3-carboxamide

• ChemBase编号: 368706
• 分子式: C26H33F2N3O2
• 平均质量: 457.5559264
• 单一同位素质量: 457.25408375
• SMILES: C(=O)(N(C(Cc1c(cc(cc1)F)F)C1CCN(C(=O)CC(C)(C)C)CC1)C)c1cnccc1
• Canonical SMILES: Fc1ccc(c(c1)F)CC(N(C(=O)c1cccnc1)C)C1CCN(CC1)C(=O)CC(C)(C)C
• InChI: InChI=1S/C26H33F2N3O2/c1-26(2,3)16-24(32)31-12-9-18(10-13-31)23(14-19-7-8-21(27)15-22(19)28)30(4)25(33)20-6-5-11-29-17-20/h5-8,11,15,17-18,23H,9-10,12-14,16H2,1-4H3
• InChIKey: KIIMBJUIDOPFRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,4-difluorophenyl)-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]ethyl]-N-methylpyridine-3-carboxamide
• IUPAC传统名: N-[2-(2,4-difluorophenyl)-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]ethyl]-N-methylpyridine-3-carboxamide
• 别名: N-{2-(2,4-difluorophenyl)-1-[1-(3,3-dimethylbutanoyl)-4-piperidinyl]ethyl}-N-methylnicotinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8533988
• LogD (pH = 7.4): 3.8582804
• Log P: 3.8583431
• 摩尔折射率: 125.0354 cm^3
• 极化性: 47.460487 Å^3
• 极化表面积: 53.51 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: 2.8
• LOG S: -5.16
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 7