N-[2-(2,4-difluorophenyl)-1-{1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]piperidin-4-yl}ethyl]-N-methylpyridine-3-carboxamide

• ChemBase编号: 631495
• 分子式: C26H28F2N4O2S
• 平均质量: 498.5879264
• 单一同位素质量: 498.1901036
• SMILES: C(=O)(N(C(Cc1c(cc(cc1)F)F)C1CCN(C(=O)Cc2nc(sc2)C)CC1)C)c1cnccc1
• Canonical SMILES: Fc1ccc(c(c1)F)CC(N(C(=O)c1cccnc1)C)C1CCN(CC1)C(=O)Cc1csc(n1)C
• InChI: InChI=1S/C26H28F2N4O2S/c1-17-30-22(16-35-17)14-25(33)32-10-7-18(8-11-32)24(12-19-5-6-21(27)13-23(19)28)31(2)26(34)20-4-3-9-29-15-20/h3-6,9,13,15-16,18,24H,7-8,10-12,14H2,1-2H3
• InChIKey: BBNLNGOUHDVWNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,4-difluorophenyl)-1-{1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]piperidin-4-yl}ethyl]-N-methylpyridine-3-carboxamide
• IUPAC传统名: N-[2-(2,4-difluorophenyl)-1-{1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]piperidin-4-yl}ethyl]-N-methylpyridine-3-carboxamide
• 别名: N-(2-(2,4-difluorophenyl)-1-{1-[(2-methyl-1,3-thiazol-4-yl)acetyl]-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): 3.121919
• LogD (pH = 7.4): 3.1281402
• Log P: 3.1282198
• 摩尔折射率: 130.7828 cm^3
• 极化性: 49.28911 Å^3
• 极化表面积: 66.4 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: 4
• 质子供体: 0
• Log P: 3.52
• LOG S: -4.98
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 7