2-{[(4-hydroxy-1-methylpiperidin-4-yl)methyl]amino}-4,6-dimethylpyridine-3-carbonitrile

• ChemBase编号: 502829
• 分子式: C15H22N4O
• 平均质量: 274.36138
• 单一同位素质量: 274.17936134
• SMILES: c1(c(c(cc(n1)C)C)C#N)NCC1(CCN(CC1)C)O
• Canonical SMILES: N#Cc1c(C)cc(nc1NCC1(O)CCN(CC1)C)C
• InChI: InChI=1S/C15H22N4O/c1-11-8-12(2)18-14(13(11)9-16)17-10-15(20)4-6-19(3)7-5-15/h8,20H,4-7,10H2,1-3H3,(H,17,18)
• InChIKey: ASUZHHSUIVHOJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(4-hydroxy-1-methylpiperidin-4-yl)methyl]amino}-4,6-dimethylpyridine-3-carbonitrile
• IUPAC传统名: 2-{[(4-hydroxy-1-methylpiperidin-4-yl)methyl]amino}-4,6-dimethylpyridine-3-carbonitrile
• 别名: 2-{[(4-hydroxy-1-methyl-4-piperidinyl)methyl]amino}-4,6-dimethylnicotinonitrile

理论计算性质

JChem

• Acid pKa: 14.322024
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.4761617
• LogD (pH = 7.4): -0.7184126
• Log P: 0.5841696
• 摩尔折射率: 81.3957 cm^3
• 极化性: 30.23957 Å^3
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.27
• LOG S: -1.55
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 3