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

• ChemBase编号: 780378
• 分子式: C18H25F2N3O2
• 平均质量: 353.4068064
• 单一同位素质量: 353.1914835
• SMILES: C(=O)(N1C(CCN2CCOCC2)CCCC1)Nc1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)NC(=O)N1CCCCC1CCN1CCOCC1
• InChI: InChI=1S/C18H25F2N3O2/c19-14-4-5-17(16(20)13-14)21-18(24)23-7-2-1-3-15(23)6-8-22-9-11-25-12-10-22/h4-5,13,15H,1-3,6-12H2,(H,21,24)
• InChIKey: SIBFBGCTFWXVED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.514757
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.78911567
• LogD (pH = 7.4): 2.2088277
• Log P: 2.3804038
• 摩尔折射率: 93.5951 cm^3
• 极化性: 34.922478 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: 1.77
• LOG S: -3.29
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4