N-[2-(2-fluorophenyl)-1-[1-(1-methylcyclohexanecarbonyl)piperidin-4-yl]ethyl]-N-methylthiophene-2-carboxamide

• ChemBase编号: 398318
• 分子式: C27H35FN2O2S
• 平均质量: 470.6424032
• 单一同位素质量: 470.24032759
• SMILES: C(=O)(N(C(Cc1c(F)cccc1)C1CCN(C(=O)C2(C)CCCCC2)CC1)C)c1sccc1
• Canonical SMILES: O=C(N(C(C1CCN(CC1)C(=O)C1(C)CCCCC1)Cc1ccccc1F)C)c1cccs1
• InChI: InChI=1S/C27H35FN2O2S/c1-27(14-6-3-7-15-27)26(32)30-16-12-20(13-17-30)23(19-21-9-4-5-10-22(21)28)29(2)25(31)24-11-8-18-33-24/h4-5,8-11,18,20,23H,3,6-7,12-17,19H2,1-2H3
• InChIKey: CLHHKSLMWJFURY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.7835355
• LogD (pH = 7.4): 5.7835407
• Log P: 5.7835407
• 摩尔折射率: 131.3174 cm^3
• 极化性: 50.301117 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: 4.23
• LOG S: -5.21
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6