N-cyclohexyl-3-(5-fluoro-2-methoxybenzoyl)piperidine-1-carboxamide

• ChemBase编号: 346944
• 分子式: C20H27FN2O3
• 平均质量: 362.4383832
• 单一同位素质量: 362.20057095
• SMILES: C(=O)(N1CC(C(=O)c2c(ccc(c2)F)OC)CCC1)NC1CCCCC1
• Canonical SMILES: COc1ccc(cc1C(=O)C1CCCN(C1)C(=O)NC1CCCCC1)F
• InChI: InChI=1S/C20H27FN2O3/c1-26-18-10-9-15(21)12-17(18)19(24)14-6-5-11-23(13-14)20(25)22-16-7-3-2-4-8-16/h9-10,12,14,16H,2-8,11,13H2,1H3,(H,22,25)
• InChIKey: BSCCPOFWFLUFHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-3-(5-fluoro-2-methoxybenzoyl)piperidine-1-carboxamide
• IUPAC传统名: N-cyclohexyl-3-(5-fluoro-2-methoxybenzoyl)piperidine-1-carboxamide
• 别名: N-cyclohexyl-3-(5-fluoro-2-methoxybenzoyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.325182
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.074752
• LogD (pH = 7.4): 3.0747526
• Log P: 3.0747528
• 摩尔折射率: 97.5715 cm^3
• 极化性: 37.420746 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 4.37
• LOG S: -5.2
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 3