1-(3-fluoro-2-hydroxybenzoyl)-3-methylpiperidine-3-carbonitrile

• ChemBase编号: 754965
• 分子式: C14H15FN2O2
• 平均质量: 262.2795032
• 单一同位素质量: 262.11175595
• SMILES: C(=O)(c1c(c(F)ccc1)O)N1CC(C#N)(CCC1)C
• Canonical SMILES: N#CC1(C)CCCN(C1)C(=O)c1cccc(c1O)F
• InChI: InChI=1S/C14H15FN2O2/c1-14(8-16)6-3-7-17(9-14)13(19)10-4-2-5-11(15)12(10)18/h2,4-5,18H,3,6-7,9H2,1H3
• InChIKey: DGGNLCNMFLYIIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-fluoro-2-hydroxybenzoyl)-3-methylpiperidine-3-carbonitrile
• IUPAC传统名: 1-(3-fluoro-2-hydroxybenzoyl)-3-methylpiperidine-3-carbonitrile
• 别名: 1-(3-fluoro-2-hydroxybenzoyl)-3-methylpiperidine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 7.2140713
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5951233
• LogD (pH = 7.4): 2.205501
• Log P: 2.6033561
• 摩尔折射率: 68.8353 cm^3
• 极化性: 25.502054 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: 1.28
• LOG S: -1.89
• 极化表面积: 64.33 Å^2
• 可自由旋转的化学键: 1