N-[2-(2-fluorophenyl)ethyl]-2-[2-(morpholin-4-yl)ethyl]piperidine-1-carboxamide

• ChemBase编号: 629846
• 分子式: C20H30FN3O2
• 平均质量: 363.4695032
• 单一同位素质量: 363.23220544
• SMILES: N1(C(=O)NCCc2c(F)cccc2)C(CCN2CCOCC2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCN1CCOCC1)NCCc1ccccc1F
• InChI: InChI=1S/C20H30FN3O2/c21-19-7-2-1-5-17(19)8-10-22-20(25)24-11-4-3-6-18(24)9-12-23-13-15-26-16-14-23/h1-2,5,7,18H,3-4,6,8-16H2,(H,22,25)
• InChIKey: WIDGDLIHZATHQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.85347
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6419793
• LogD (pH = 7.4): 2.061723
• Log P: 2.2332675
• 摩尔折射率: 101.1879 cm^3
• 极化性: 38.87971 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.75
• LOG S: -4.2
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6