1-(2-fluoro-4-hydroxybenzoyl)-4-methylpiperidine-4-carbonitrile

• ChemBase编号: 748052
• 分子式: C14H15FN2O2
• 平均质量: 262.2795032
• 单一同位素质量: 262.11175595
• SMILES: c1(C(=O)N2CCC(C#N)(CC2)C)c(cc(cc1)O)F
• Canonical SMILES: N#CC1(C)CCN(CC1)C(=O)c1ccc(cc1F)O
• InChI: InChI=1S/C14H15FN2O2/c1-14(9-16)4-6-17(7-5-14)13(19)11-3-2-10(18)8-12(11)15/h2-3,8,18H,4-7H2,1H3
• InChIKey: UWWXQJOHFNVNFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluoro-4-hydroxybenzoyl)-4-methylpiperidine-4-carbonitrile
• IUPAC传统名: 1-(2-fluoro-4-hydroxybenzoyl)-4-methylpiperidine-4-carbonitrile
• 别名: 1-(2-fluoro-4-hydroxybenzoyl)-4-methylpiperidine-4-carbonitrile

理论计算性质

JChem

• Acid pKa: 7.6650696
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7945096
• LogD (pH = 7.4): 1.6106768
• Log P: 1.7974486
• 摩尔折射率: 68.9893 cm^3
• 极化性: 25.50052 Å^3
• 极化表面积: 64.33 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.46
• LOG S: -1.19
• 极化表面积: 64.33 Å^2
• 可自由旋转的化学键: 1