3-ethyl-N-[2-(4-fluorophenyl)ethyl]-3-(hydroxymethyl)piperidine-1-carboxamide

• ChemBase编号: 594486
• 分子式: C17H25FN2O2
• 平均质量: 308.3910032
• 单一同位素质量: 308.19000627
• SMILES: N1(C(=O)NCCc2ccc(F)cc2)CC(CO)(CCC1)CC
• Canonical SMILES: CCC1(CO)CCCN(C1)C(=O)NCCc1ccc(cc1)F
• InChI: InChI=1S/C17H25FN2O2/c1-2-17(13-21)9-3-11-20(12-17)16(22)19-10-8-14-4-6-15(18)7-5-14/h4-7,21H,2-3,8-13H2,1H3,(H,19,22)
• InChIKey: KABJQRQTLFDXJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-N-[2-(4-fluorophenyl)ethyl]-3-(hydroxymethyl)piperidine-1-carboxamide
• IUPAC传统名: 3-ethyl-N-[2-(4-fluorophenyl)ethyl]-3-(hydroxymethyl)piperidine-1-carboxamide
• 别名: 3-ethyl-N-[2-(4-fluorophenyl)ethyl]-3-(hydroxymethyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.6040535
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.2201674
• LogD (pH = 7.4): 2.2201679
• Log P: 2.2201679
• 摩尔折射率: 84.8041 cm^3
• 极化性: 32.491577 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.9
• LOG S: -3.93
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5