2-(4-{2-[5-(hydroxymethyl)furan-2-yl]-1H-imidazol-1-yl}piperidin-1-yl)pyridine-3-carbonitrile

• ChemBase编号: 504871
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: c1(n(C2CCN(c3c(C#N)cccn3)CC2)ccn1)c1oc(cc1)CO
• Canonical SMILES: OCc1ccc(o1)c1nccn1C1CCN(CC1)c1ncccc1C#N
• InChI: InChI=1S/C19H19N5O2/c20-12-14-2-1-7-21-18(14)23-9-5-15(6-10-23)24-11-8-22-19(24)17-4-3-16(13-25)26-17/h1-4,7-8,11,15,25H,5-6,9-10,13H2
• InChIKey: UCHCXMFADHTBIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{2-[5-(hydroxymethyl)furan-2-yl]-1H-imidazol-1-yl}piperidin-1-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-(4-{2-[5-(hydroxymethyl)furan-2-yl]imidazol-1-yl}piperidin-1-yl)pyridine-3-carbonitrile
• 别名: 2-(4-{2-[5-(hydroxymethyl)-2-furyl]-1H-imidazol-1-yl}piperidin-1-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 13.705542
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3827231
• LogD (pH = 7.4): 1.4657391
• Log P: 1.4669278
• 摩尔折射率: 107.9232 cm^3
• 极化性: 36.81866 Å^3
• 极化表面积: 91.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.2
• LOG S: -2.18
• 极化表面积: 91.11 Å^2
• 可自由旋转的化学键: 4