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

• ChemBase编号: 329047
• 分子式: C25H28FN3O2S2
• 平均质量: 485.6371232
• 单一同位素质量: 485.16069737
• SMILES: C(=O)(N(C(Cc1c(F)cccc1)C1CCN(C(=O)Cc2nc(sc2)C)CC1)C)c1sccc1
• Canonical SMILES: Cc1scc(n1)CC(=O)N1CCC(CC1)C(N(C(=O)c1cccs1)C)Cc1ccccc1F
• InChI: InChI=1S/C25H28FN3O2S2/c1-17-27-20(16-33-17)15-24(30)29-11-9-18(10-12-29)22(14-19-6-3-4-7-21(19)26)28(2)25(31)23-8-5-13-32-23/h3-8,13,16,18,22H,9-12,14-15H2,1-2H3
• InChIKey: ZTIDTEHDNJPALH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-fluorophenyl)-1-{1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]piperidin-4-yl}ethyl]-N-methylthiophene-2-carboxamide
• IUPAC传统名: N-[2-(2-fluorophenyl)-1-{1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]piperidin-4-yl}ethyl]-N-methylthiophene-2-carboxamide
• 别名: N-(2-(2-fluorophenyl)-1-{1-[(2-methyl-1,3-thiazol-4-yl)acetyl]-4-piperidinyl}ethyl)-N-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.1147146
• LogD (pH = 7.4): 4.1160545
• Log P: 4.1160717
• 摩尔折射率: 129.6132 cm^3
• 极化性: 49.15921 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 4.26
• LOG S: -5.2
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 7