4-[1-(2-chloro-4-fluorobenzoyl)piperidin-4-yl]pyridine

• ChemBase编号: 781692
• 分子式: C17H16ClFN2O
• 平均质量: 318.7731432
• 单一同位素质量: 318.09351904
• SMILES: c1(C(=O)N2CCC(CC2)c2ccncc2)c(cc(cc1)F)Cl
• Canonical SMILES: Fc1ccc(c(c1)Cl)C(=O)N1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C17H16ClFN2O/c18-16-11-14(19)1-2-15(16)17(22)21-9-5-13(6-10-21)12-3-7-20-8-4-12/h1-4,7-8,11,13H,5-6,9-10H2
• InChIKey: WXTVLQJUHCZQNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2-chloro-4-fluorobenzoyl)piperidin-4-yl]pyridine
• IUPAC传统名: 4-[1-(2-chloro-4-fluorobenzoyl)piperidin-4-yl]pyridine
• 别名: 4-[1-(2-chloro-4-fluorobenzoyl)piperidin-4-yl]pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.95636
• LogD (pH = 7.4): 3.0697856
• Log P: 3.0715017
• 摩尔折射率: 84.5797 cm^3
• 极化性: 31.907953 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.37
• LOG S: -2.25
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 2