2-amino-6-(2-methylphenyl)-4-(piperidin-4-yl)pyridine-3-carbonitrile

• ChemBase编号: 467800
• 分子式: C18H20N4
• 平均质量: 292.3782
• 单一同位素质量: 292.16879666
• SMILES: c1(c(nc(cc1C1CCNCC1)c1c(C)cccc1)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1C1CCNCC1)c1ccccc1C
• InChI: InChI=1S/C18H20N4/c1-12-4-2-3-5-14(12)17-10-15(13-6-8-21-9-7-13)16(11-19)18(20)22-17/h2-5,10,13,21H,6-9H2,1H3,(H2,20,22)
• InChIKey: BUIBVUCFSRIQBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(2-methylphenyl)-4-(piperidin-4-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(2-methylphenyl)-4-(piperidin-4-yl)pyridine-3-carbonitrile
• 别名: 2-amino-6-(2-methylphenyl)-4-piperidin-4-ylnicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.586884
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.19030187
• LogD (pH = 7.4): 0.5353727
• Log P: 3.028763
• 摩尔折射率: 89.863 cm^3
• 极化性: 35.099705 Å^3
• 极化表面积: 74.73 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.56
• LOG S: -3.63
• 极化表面积: 74.73 Å^2
• 可自由旋转的化学键: 2