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

• ChemBase编号: 775580
• 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(c2cc(F)ccc2)CCCC1
• Canonical SMILES: Fc1cccc(c1)C1CCCCN1C(=O)Cc1cccnc1
• InChI: InChI=1S/C18H19FN2O/c19-16-7-3-6-15(12-16)17-8-1-2-10-21(17)18(22)11-14-5-4-9-20-13-14/h3-7,9,12-13,17H,1-2,8,10-11H2
• InChIKey: SBKDIPTZRGGYCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-fluorophenyl)piperidin-1-yl]-2-(pyridin-3-yl)ethan-1-one
• IUPAC传统名: 1-[2-(3-fluorophenyl)piperidin-1-yl]-2-(pyridin-3-yl)ethanone
• 别名: 3-{2-[2-(3-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: 32.0387 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