2-[2-(4-fluorophenyl)morpholin-4-yl]-N-(pyridin-2-ylmethyl)acetamide

• ChemBase编号: 585099
• 分子式: C18H20FN3O2
• 平均质量: 329.3687032
• 单一同位素质量: 329.15395512
• SMILES: N1(CC(c2ccc(cc2)F)OCC1)CC(=O)NCc1ncccc1
• Canonical SMILES: O=C(CN1CCOC(C1)c1ccc(cc1)F)NCc1ccccn1
• InChI: InChI=1S/C18H20FN3O2/c19-15-6-4-14(5-7-15)17-12-22(9-10-24-17)13-18(23)21-11-16-3-1-2-8-20-16/h1-8,17H,9-13H2,(H,21,23)
• InChIKey: APGPKHRRHGXYNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(4-fluorophenyl)morpholin-4-yl]-N-(pyridin-2-ylmethyl)acetamide
• IUPAC传统名: 2-[2-(4-fluorophenyl)morpholin-4-yl]-N-(pyridin-2-ylmethyl)acetamide
• 别名: 2-[2-(4-fluorophenyl)morpholin-4-yl]-N-(pyridin-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.978212
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2266053
• LogD (pH = 7.4): 1.3793443
• Log P: 1.3816005
• 摩尔折射率: 88.2988 cm^3
• 极化性: 34.273663 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 1.32
• LOG S: -1.43
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5