2-amino-6-(4-hydroxyphenyl)-5-methyl-4-(piperidin-4-yl)pyridine-3-carbonitrile

• ChemBase编号: 683206
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: c1(c(nc(c(c1C1CCNCC1)C)c1ccc(cc1)O)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(c(c1C1CCNCC1)C)c1ccc(cc1)O
• InChI: InChI=1S/C18H20N4O/c1-11-16(12-6-8-21-9-7-12)15(10-19)18(20)22-17(11)13-2-4-14(23)5-3-13/h2-5,12,21,23H,6-9H2,1H3,(H2,20,22)
• InChIKey: VYOYGLNIFDZKKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(4-hydroxyphenyl)-5-methyl-4-(piperidin-4-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(4-hydroxyphenyl)-5-methyl-4-(piperidin-4-yl)pyridine-3-carbonitrile
• 别名: 2-amino-6-(4-hydroxyphenyl)-5-methyl-4-piperidin-4-ylnicotinonitrile

理论计算性质

Provided by Chembridge

• LOG S: -2.51
• 极化表面积: 94.96 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 3
• Log P: 2.79

JChem

• 摩尔折射率: 91.8439 cm^3
• 极化性: 35.663048 Å^3
• 极化表面积: 94.96 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 8.977552
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.48570353
• LogD (pH = 7.4): 0.39999527
• Log P: 1.6432177