3-fluoro-5-[4-(2-methylphenoxy)piperidine-1-carbonyl]benzonitrile

• ChemBase编号: 855411
• 分子式: C20H19FN2O2
• 平均质量: 338.3754632
• 单一同位素质量: 338.14305608
• SMILES: C(=O)(c1cc(C#N)cc(c1)F)N1CCC(Oc2c(C)cccc2)CC1
• Canonical SMILES: N#Cc1cc(F)cc(c1)C(=O)N1CCC(CC1)Oc1ccccc1C
• InChI: InChI=1S/C20H19FN2O2/c1-14-4-2-3-5-19(14)25-18-6-8-23(9-7-18)20(24)16-10-15(13-22)11-17(21)12-16/h2-5,10-12,18H,6-9H2,1H3
• InChIKey: JHAFSNQRLWIYNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-5-[4-(2-methylphenoxy)piperidine-1-carbonyl]benzonitrile
• IUPAC传统名: 3-fluoro-5-[4-(2-methylphenoxy)piperidine-1-carbonyl]benzonitrile
• 别名: 3-fluoro-5-{[4-(2-methylphenoxy)-1-piperidinyl]carbonyl}benzonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.435669
• LogD (pH = 7.4): 3.435669
• Log P: 3.435669
• 摩尔折射率: 93.8932 cm^3
• 极化性: 35.17159 Å^3
• 极化表面积: 53.33 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: 3
• 质子供体: 0
• Log P: 2.72
• LOG S: -4.25
• 极化表面积: 53.33 Å^2
• 可自由旋转的化学键: 3