2-(4-{[2-(5-methylfuran-2-yl)phenyl]methyl}piperazin-1-yl)pyridine-3-carboxamide

• ChemBase编号: 521004
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(c(C(=O)N)cccn1)N1CCN(Cc2c(c3oc(cc3)C)cccc2)CC1
• Canonical SMILES: Cc1ccc(o1)c1ccccc1CN1CCN(CC1)c1ncccc1C(=O)N
• InChI: InChI=1S/C22H24N4O2/c1-16-8-9-20(28-16)18-6-3-2-5-17(18)15-25-11-13-26(14-12-25)22-19(21(23)27)7-4-10-24-22/h2-10H,11-15H2,1H3,(H2,23,27)
• InChIKey: JVGSLGVUIOQCCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2-(5-methylfuran-2-yl)phenyl]methyl}piperazin-1-yl)pyridine-3-carboxamide
• IUPAC传统名: 2-(4-{[2-(5-methylfuran-2-yl)phenyl]methyl}piperazin-1-yl)pyridine-3-carboxamide
• 别名: 2-{4-[2-(5-methyl-2-furyl)benzyl]piperazin-1-yl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.742962
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6315514
• LogD (pH = 7.4): 2.336611
• Log P: 2.787341
• 摩尔折射率: 111.0611 cm^3
• 极化性: 42.586754 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.89
• LOG S: -4.41
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5