N-(5-fluoro-2-methylphenyl)-2-(3-methoxypropyl)piperidine-1-carboxamide

• ChemBase编号: 818304
• 分子式: C17H25FN2O2
• 平均质量: 308.3910032
• 单一同位素质量: 308.19000627
• SMILES: C(=O)(N1C(CCCOC)CCCC1)Nc1cc(ccc1C)F
• Canonical SMILES: COCCCC1CCCCN1C(=O)Nc1cc(F)ccc1C
• InChI: InChI=1S/C17H25FN2O2/c1-13-8-9-14(18)12-16(13)19-17(21)20-10-4-3-6-15(20)7-5-11-22-2/h8-9,12,15H,3-7,10-11H2,1-2H3,(H,19,21)
• InChIKey: GHAIXMFZERMOHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 87.0144 cm^3
• 极化性: 32.476585 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.964075
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4213662
• LogD (pH = 7.4): 3.421365
• Log P: 3.4213662

Provided by Chembridge

• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 2
• 质子供体: 1
• Log P: 3.12
• LOG S: -4.11