5-cyano-2-methyl-6-{4-[1-(piperidin-1-yl)ethyl]phenyl}pyridine-3-carboxylic acid

• ChemBase编号: 576123
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: c1(c(nc(c(c1)C#N)c1ccc(C(N2CCCCC2)C)cc1)C)C(=O)O
• Canonical SMILES: N#Cc1cc(C(=O)O)c(nc1c1ccc(cc1)C(N1CCCCC1)C)C
• InChI: InChI=1S/C21H23N3O2/c1-14-19(21(25)26)12-18(13-22)20(23-14)17-8-6-16(7-9-17)15(2)24-10-4-3-5-11-24/h6-9,12,15H,3-5,10-11H2,1-2H3,(H,25,26)
• InChIKey: KZZBTGZLBMHDQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyano-2-methyl-6-{4-[1-(piperidin-1-yl)ethyl]phenyl}pyridine-3-carboxylic acid
• IUPAC传统名: 5-cyano-2-methyl-6-{4-[1-(piperidin-1-yl)ethyl]phenyl}pyridine-3-carboxylic acid
• 别名: 5-cyano-2-methyl-6-[4-(1-piperidin-1-ylethyl)phenyl]nicotinic acid

理论计算性质

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.24
• LOG S: -4.78
• 极化表面积: 77.22 Å^2
• 可自由旋转的化学键: 4

JChem

• 质子供体: 1
• LogD (pH = 5.5): 0.9075525
• LogD (pH = 7.4): 0.90924144
• Log P: 0.9104135
• 摩尔折射率: 101.3381 cm^3
• 极化性: 40.005135 Å^3
• 极化表面积: 77.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 3.522928
• 质子受体: 5