2-fluoro-N-[5-methyl-2-(propan-2-yl)cyclohexyl]pyridine-4-carboxamide

• ChemBase编号: 236352
• 分子式: C16H23FN2O
• 平均质量: 278.3650232
• 单一同位素质量: 278.17944159
• SMILES: C(=O)(NC1C(CCC(C1)C)C(C)C)c1cc(ncc1)F
• Canonical SMILES: CC1CCC(C(C1)NC(=O)c1ccnc(c1)F)C(C)C
• InChI: InChI=1S/C16H23FN2O/c1-10(2)13-5-4-11(3)8-14(13)19-16(20)12-6-7-18-15(17)9-12/h6-7,9-11,13-14H,4-5,8H2,1-3H3,(H,19,20)
• InChIKey: GZVYVJHMNKJECP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-[5-methyl-2-(propan-2-yl)cyclohexyl]pyridine-4-carboxamide
• IUPAC传统名: 2-fluoro-N-(2-isopropyl-5-methylcyclohexyl)pyridine-4-carboxamide
• 别名: 2-fluoro-N-[5-methyl-2-(propan-2-yl)cyclohexyl]pyridine-4-carboxamide

登记号

• MDL号: MFCD22196572
• PubChem SID: 164292262
• PubChem CID: 61293833

理论计算性质

• 摩尔折射率: 78.2913 cm^3
• 极化性: 29.61322 Å^3
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.646189
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5493712
• LogD (pH = 7.4): 3.5493724
• Log P: 3.5493727

分子性质

理化性质

• 熔点: 79 - 81°C
• 疏水性(logP): 4.327

产品相关信息

• 纯度: 95%