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

• ChemBase编号: 705224
• 分子式: C26H27F2N3O2S
• 平均质量: 483.5732864
• 单一同位素质量: 483.17920456
• SMILES: C(=O)(c1c(ccs1)C)N1CCC(C(N(C(=O)c2cnccc2)C)Cc2c(cc(cc2)F)F)CC1
• Canonical SMILES: Fc1ccc(c(c1)F)CC(N(C(=O)c1cccnc1)C)C1CCN(CC1)C(=O)c1sccc1C
• InChI: InChI=1S/C26H27F2N3O2S/c1-17-9-13-34-24(17)26(33)31-11-7-18(8-12-31)23(14-19-5-6-21(27)15-22(19)28)30(2)25(32)20-4-3-10-29-16-20/h3-6,9-10,13,15-16,18,23H,7-8,11-12,14H2,1-2H3
• InChIKey: POXDFEAVJWDLCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,4-difluorophenyl)-1-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]ethyl]-N-methylpyridine-3-carboxamide
• IUPAC传统名: N-[2-(2,4-difluorophenyl)-1-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]ethyl]-N-methylpyridine-3-carboxamide
• 别名: N-(2-(2,4-difluorophenyl)-1-{1-[(3-methyl-2-thienyl)carbonyl]-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): 4.4017057
• LogD (pH = 7.4): 4.4065866
• Log P: 4.4066496
• 摩尔折射率: 129.3854 cm^3
• 极化性: 48.10466 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 3.04
• LOG S: -5.81
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 6