4-[3-(1H-imidazol-2-yl)piperidin-1-yl]-2-methoxypyridine-3-carbonitrile

• ChemBase编号: 667465
• 分子式: C15H17N5O
• 平均质量: 283.32838
• 单一同位素质量: 283.14331019
• SMILES: c1(c(N2CC(c3ncc[nH]3)CCC2)ccnc1OC)C#N
• Canonical SMILES: N#Cc1c(OC)nccc1N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C15H17N5O/c1-21-15-12(9-16)13(4-5-19-15)20-8-2-3-11(10-20)14-17-6-7-18-14/h4-7,11H,2-3,8,10H2,1H3,(H,17,18)
• InChIKey: CEKQOQZGAYXOEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(1H-imidazol-2-yl)piperidin-1-yl]-2-methoxypyridine-3-carbonitrile
• IUPAC传统名: 4-[3-(1H-imidazol-2-yl)piperidin-1-yl]-2-methoxypyridine-3-carbonitrile
• 别名: 4-[3-(1H-imidazol-2-yl)-1-piperidinyl]-2-methoxynicotinonitrile

理论计算性质

JChem

• Acid pKa: 13.472751
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.61616725
• LogD (pH = 7.4): 1.4326569
• Log P: 1.586704
• 摩尔折射率: 79.8657 cm^3
• 极化性: 29.743364 Å^3
• 极化表面积: 77.83 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: 1
• Log P: 1.56
• LOG S: -2.86
• 极化表面积: 77.83 Å^2
• 可自由旋转的化学键: 3