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

• ChemBase编号: 397410
• 分子式: C20H23FN2O
• 平均质量: 326.4078232
• 单一同位素质量: 326.17944159
• SMILES: N1(C(=O)Cc2cnccc2)CC(CCc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CCC1CCCN(C1)C(=O)Cc1cccnc1
• InChI: InChI=1S/C20H23FN2O/c21-19-9-7-16(8-10-19)5-6-17-4-2-12-23(15-17)20(24)13-18-3-1-11-22-14-18/h1,3,7-11,14,17H,2,4-6,12-13,15H2
• InChIKey: UJZAQALRZRJREW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}-2-(pyridin-3-yl)ethan-1-one
• IUPAC传统名: 1-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}-2-(pyridin-3-yl)ethanone
• 别名: 3-(2-{3-[2-(4-fluorophenyl)ethyl]-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): 3.3336794
• LogD (pH = 7.4): 3.4135666
• Log P: 3.4147134
• 摩尔折射率: 92.9513 cm^3
• 极化性: 35.64678 Å^3
• 极化表面积: 33.2 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: 2
• 质子供体: 0
• Log P: 3.47
• LOG S: -3.24
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 5