2-{[3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]methyl}benzonitrile

• ChemBase编号: 559000
• 分子式: C21H21FN2O2
• 平均质量: 352.4020432
• 单一同位素质量: 352.15870614
• SMILES: c1(C(=O)C2CN(Cc3c(C#N)cccc3)CCC2)c(ccc(c1)F)OC
• Canonical SMILES: COc1ccc(cc1C(=O)C1CCCN(C1)Cc1ccccc1C#N)F
• InChI: InChI=1S/C21H21FN2O2/c1-26-20-9-8-18(22)11-19(20)21(25)17-7-4-10-24(14-17)13-16-6-3-2-5-15(16)12-23/h2-3,5-6,8-9,11,17H,4,7,10,13-14H2,1H3
• InChIKey: QQEWSONKYYCMSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]methyl}benzonitrile
• IUPAC传统名: 2-{[3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]methyl}benzonitrile
• 别名: 2-{[3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]methyl}benzonitrile

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): 2.5204957
• LogD (pH = 7.4): 3.6610827
• Log P: 3.7390265
• 摩尔折射率: 99.0469 cm^3
• 极化性: 37.66155 Å^3
• 极化表面积: 53.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.763482
• 质子受体: 4

Provided by Chembridge

• 质子供体: 0
• Log P: 3.56
• LOG S: -4.07
• 极化表面积: 53.33 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4