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

• ChemBase编号: 320631
• 分子式: C22H20N4O3
• 平均质量: 388.4192
• 单一同位素质量: 388.15354052
• SMILES: c1(C(=O)N2CCN(c3c(C#N)cccn3)CC2)oc(cc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1ccc(o1)C(=O)N1CCN(CC1)c1ncccc1C#N
• InChI: InChI=1S/C22H20N4O3/c1-28-18-6-2-4-16(14-18)19-7-8-20(29-19)22(27)26-12-10-25(11-13-26)21-17(15-23)5-3-9-24-21/h2-9,14H,10-13H2,1H3
• InChIKey: QJXFCBXVXNGOQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[5-(3-methoxyphenyl)furan-2-carbonyl]piperazin-1-yl}pyridine-3-carbonitrile
• IUPAC传统名: 2-{4-[5-(3-methoxyphenyl)furan-2-carbonyl]piperazin-1-yl}pyridine-3-carbonitrile
• 别名: 2-{4-[5-(3-methoxyphenyl)-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): 2.7112832
• LogD (pH = 7.4): 2.71215
• Log P: 2.7121613
• 摩尔折射率: 109.2244 cm^3
• 极化性: 41.808147 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: 2.34
• LOG S: -4.29
• 极化表面积: 82.6 Å^2
• 可自由旋转的化学键: 4