N-(5-fluoro-2-methylphenyl)-2-[2-(morpholin-4-yl)ethyl]piperidine-1-carboxamide

• ChemBase编号: 518319
• 分子式: C19H28FN3O2
• 平均质量: 349.4429232
• 单一同位素质量: 349.21655537
• SMILES: C(=O)(N1C(CCN2CCOCC2)CCCC1)Nc1cc(ccc1C)F
• Canonical SMILES: Fc1ccc(c(c1)NC(=O)N1CCCCC1CCN1CCOCC1)C
• InChI: InChI=1S/C19H28FN3O2/c1-15-5-6-16(20)14-18(15)21-19(24)23-8-3-2-4-17(23)7-9-22-10-12-25-13-11-22/h5-6,14,17H,2-4,7-13H2,1H3,(H,21,24)
• InChIKey: UNNUHUBGJYKZAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-fluoro-2-methylphenyl)-2-[2-(morpholin-4-yl)ethyl]piperidine-1-carboxamide
• IUPAC传统名: N-(5-fluoro-2-methylphenyl)-2-[2-(morpholin-4-yl)ethyl]piperidine-1-carboxamide
• 别名: N-(5-fluoro-2-methylphenyl)-2-[2-(4-morpholinyl)ethyl]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.963842
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1598352
• LogD (pH = 7.4): 2.5795774
• Log P: 2.7511232
• 摩尔折射率: 98.4199 cm^3
• 极化性: 36.95704 Å^3
• 极化表面积: 44.81 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: 2.47
• LOG S: -3.86
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4