1-[(2-fluorophenyl)methyl]-6-oxo-N-(3,3,5,5-tetramethylcyclohexyl)piperidine-3-carboxamide

• ChemBase编号: 744884
• 分子式: C23H33FN2O2
• 平均质量: 388.5187232
• 单一同位素质量: 388.25260653
• SMILES: N1(C(=O)CCC(C(=O)NC2CC(CC(C2)(C)C)(C)C)C1)Cc1c(F)cccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1ccccc1F)NC1CC(C)(C)CC(C1)(C)C
• InChI: InChI=1S/C23H33FN2O2/c1-22(2)11-18(12-23(3,4)15-22)25-21(28)17-9-10-20(27)26(14-17)13-16-7-5-6-8-19(16)24/h5-8,17-18H,9-15H2,1-4H3,(H,25,28)
• InChIKey: QURYYZADOOPHMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-6-oxo-N-(3,3,5,5-tetramethylcyclohexyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[(2-fluorophenyl)methyl]-6-oxo-N-(3,3,5,5-tetramethylcyclohexyl)piperidine-3-carboxamide
• 别名: 1-(2-fluorobenzyl)-6-oxo-N-(3,3,5,5-tetramethylcyclohexyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.186554
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7245984
• LogD (pH = 7.4): 3.724599
• Log P: 3.724599
• 摩尔折射率: 108.451 cm^3
• 极化性: 42.247093 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.76
• LOG S: -5.09
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4