1-[2-(4-fluorophenyl)piperidin-1-yl]-2-(pyridin-3-yl)ethan-1-one

• ChemBase编号: 627241
• 分子式: C18H19FN2O
• 平均质量: 298.3546632
• 单一同位素质量: 298.14814146
• SMILES: N1(C(=O)Cc2cnccc2)C(c2ccc(cc2)F)CCCC1
• Canonical SMILES: Fc1ccc(cc1)C1CCCCN1C(=O)Cc1cccnc1
• InChI: InChI=1S/C18H19FN2O/c19-16-8-6-15(7-9-16)17-5-1-2-11-21(17)18(22)12-14-4-3-10-20-13-14/h3-4,6-10,13,17H,1-2,5,11-12H2
• InChIKey: KCZFJHZVHHTUKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-fluorophenyl)piperidin-1-yl]-2-(pyridin-3-yl)ethan-1-one
• IUPAC传统名: 1-[2-(4-fluorophenyl)piperidin-1-yl]-2-(pyridin-3-yl)ethanone
• 别名: 3-{2-[2-(4-fluorophenyl)-1-piperidinyl]-2-oxoethyl}pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.7300057
• LogD (pH = 7.4): 2.8098927
• Log P: 2.8110394
• 摩尔折射率: 83.4655 cm^3
• 极化性: 32.038715 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.59
• LOG S: -2.29
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 3