6-{4-[5-(methoxymethyl)furan-2-carbonyl]piperazin-1-yl}pyridine-3-carbonitrile

• ChemBase编号: 428072
• 分子式: C17H18N4O3
• 平均质量: 326.34982
• 单一同位素质量: 326.13789046
• SMILES: c1(C(=O)N2CCN(c3ncc(C#N)cc3)CC2)oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCN(CC1)c1ccc(cn1)C#N
• InChI: InChI=1S/C17H18N4O3/c1-23-12-14-3-4-15(24-14)17(22)21-8-6-20(7-9-21)16-5-2-13(10-18)11-19-16/h2-5,11H,6-9,12H2,1H3
• InChIKey: RDPZQZMNFAINAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[5-(methoxymethyl)furan-2-carbonyl]piperazin-1-yl}pyridine-3-carbonitrile
• IUPAC传统名: 6-{4-[5-(methoxymethyl)furan-2-carbonyl]piperazin-1-yl}pyridine-3-carbonitrile
• 别名: 6-{4-[5-(methoxymethyl)-2-furoyl]piperazin-1-yl}nicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0979441
• LogD (pH = 7.4): 1.0983783
• Log P: 1.0983838
• 摩尔折射率: 89.1921 cm^3
• 极化性: 32.76195 Å^3
• 极化表面积: 82.6 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: 0
• Log P: 0.65
• LOG S: -2.4
• 极化表面积: 82.6 Å^2
• 可自由旋转的化学键: 4