N-[2-(2,4-difluorophenyl)-1-[1-(dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]ethyl]-N-methylpyridine-3-carboxamide

• ChemBase编号: 327649
• 分子式: C26H28F2N4O2S
• 平均质量: 498.5879264
• 单一同位素质量: 498.1901036
• SMILES: c1(C(=O)N2CCC(C(N(C(=O)c3cnccc3)C)Cc3c(cc(cc3)F)F)CC2)c(nc(s1)C)C
• Canonical SMILES: Fc1ccc(c(c1)F)CC(N(C(=O)c1cccnc1)C)C1CCN(CC1)C(=O)c1sc(nc1C)C
• InChI: InChI=1S/C26H28F2N4O2S/c1-16-24(35-17(2)30-16)26(34)32-11-8-18(9-12-32)23(13-19-6-7-21(27)14-22(19)28)31(3)25(33)20-5-4-10-29-15-20/h4-7,10,14-15,18,23H,8-9,11-13H2,1-3H3
• InChIKey: OUAXSGRFMMGYAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,4-difluorophenyl)-1-[1-(dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]ethyl]-N-methylpyridine-3-carboxamide
• IUPAC传统名: N-[2-(2,4-difluorophenyl)-1-[1-(dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]ethyl]-N-methylpyridine-3-carboxamide
• 别名: N-(2-(2,4-difluorophenyl)-1-{1-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-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): 3.0209804
• LogD (pH = 7.4): 3.02595
• Log P: 3.0260139
• 摩尔折射率: 131.479 cm^3
• 极化性: 49.02172 Å^3
• 极化表面积: 66.4 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: 4
• 质子供体: 0
• Log P: 2.49
• LOG S: -5.65
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 6