N-[2-(2,4-difluorophenyl)-1-{1-[3-(dimethylcarbamoyl)propanoyl]piperidin-4-yl}ethyl]-N-methylpyridine-3-carboxamide

• ChemBase编号: 343897
• 分子式: C26H32F2N4O3
• 平均质量: 486.5540864
• 单一同位素质量: 486.24424734
• SMILES: C(=O)(N(C(Cc1c(cc(cc1)F)F)C1CCN(C(=O)CCC(=O)N(C)C)CC1)C)c1cnccc1
• Canonical SMILES: Fc1ccc(c(c1)F)CC(N(C(=O)c1cccnc1)C)C1CCN(CC1)C(=O)CCC(=O)N(C)C
• InChI: InChI=1S/C26H32F2N4O3/c1-30(2)24(33)8-9-25(34)32-13-10-18(11-14-32)23(15-19-6-7-21(27)16-22(19)28)31(3)26(35)20-5-4-12-29-17-20/h4-7,12,16-18,23H,8-11,13-15H2,1-3H3
• InChIKey: YGQUVGSTVGKWEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5865006
• LogD (pH = 7.4): 1.5913819
• Log P: 1.5914446
• 摩尔折射率: 129.2927 cm^3
• 极化性: 48.72794 Å^3
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.21
• LOG S: -3.11
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 8