N-methyl-N-{2-phenyl-1-[1-(2,4,5-trifluorobenzoyl)piperidin-4-yl]ethyl}thiophene-2-carboxamide

• ChemBase编号: 782920
• 分子式: C26H25F3N2O2S
• 平均质量: 486.5491096
• 单一同位素质量: 486.15888371
• SMILES: c1(C(=O)N2CCC(C(N(C(=O)c3sccc3)C)Cc3ccccc3)CC2)c(cc(c(c1)F)F)F
• Canonical SMILES: CN(C(=O)c1cccs1)C(C1CCN(CC1)C(=O)c1cc(F)c(cc1F)F)Cc1ccccc1
• InChI: InChI=1S/C26H25F3N2O2S/c1-30(26(33)24-8-5-13-34-24)23(14-17-6-3-2-4-7-17)18-9-11-31(12-10-18)25(32)19-15-21(28)22(29)16-20(19)27/h2-8,13,15-16,18,23H,9-12,14H2,1H3
• InChIKey: YVYMSNNHWFGCMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{2-phenyl-1-[1-(2,4,5-trifluorobenzoyl)piperidin-4-yl]ethyl}thiophene-2-carboxamide
• IUPAC传统名: N-methyl-N-{2-phenyl-1-[1-(2,4,5-trifluorobenzoyl)piperidin-4-yl]ethyl}thiophene-2-carboxamide
• 别名: N-methyl-N-{2-phenyl-1-[1-(2,4,5-trifluorobenzoyl)-4-piperidinyl]ethyl}-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.2536025
• LogD (pH = 7.4): 5.2536025
• Log P: 5.2536025
• 摩尔折射率: 126.7175 cm^3
• 极化性: 46.951202 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.82
• LOG S: -6.61
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6