2-(3,3-dimethylpiperidine-1-carbonyl)-6-(3-fluoro-4-methylphenyl)pyridine

• ChemBase编号: 4645
• 分子式: C20H23FN2O
• 平均质量: 326.4078232
• 单一同位素质量: 326.17944159
• SMILES: C1C(CCCN1C(=O)c1cccc(c2ccc(c(c2)F)C)n1)(C)C
• Canonical SMILES: O=C(N1CCCC(C1)(C)C)c1cccc(n1)c1ccc(c(c1)F)C
• InChI: InChI=1S/C20H23FN2O/c1-14-8-9-15(12-16(14)21)17-6-4-7-18(22-17)19(24)23-11-5-10-20(2,3)13-23/h4,6-9,12H,5,10-11,13H2,1-3H3
• InChIKey: SIDDLTBLAQYZIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,3-dimethylpiperidine-1-carbonyl)-6-(3-fluoro-4-methylphenyl)pyridine
• IUPAC传统名: 2-(3,3-dimethylpiperidine-1-carbonyl)-6-(3-fluoro-4-methylphenyl)pyridine
• 别名: (3,3-dimethylpiperidin-1-yl)(6-(3-fluoro-4-methylphenyl)pyridin-2-yl)methanone

登记号

• PubChem SID: 99443463; 160968077
• PubChem CID: 24808495

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.7219515
• LogD (pH = 7.4): 4.721955
• Log P: 4.721955
• 摩尔折射率: 93.4344 cm^3
• 极化性: 36.796535 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

ALOGPS 2.1

• Log P: 4.05
• LOG S: -4.21
• 溶解度: 2.00e-02 g/l

详细说明

DrugBank - DB06992

Drug information: experimental