2-methyl-N-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)furan-3-carboxamide

• ChemBase编号: 601083
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: c1(C(=O)NCc2c(N3CCN(c4c(C)cccc4)CC3)nccc2)c(occ1)C
• Canonical SMILES: Cc1ccccc1N1CCN(CC1)c1ncccc1CNC(=O)c1ccoc1C
• InChI: InChI=1S/C23H26N4O2/c1-17-6-3-4-8-21(17)26-11-13-27(14-12-26)22-19(7-5-10-24-22)16-25-23(28)20-9-15-29-18(20)2/h3-10,15H,11-14,16H2,1-2H3,(H,25,28)
• InChIKey: DUJNSIYOXKYTEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)furan-3-carboxamide
• IUPAC传统名: 2-methyl-N-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)furan-3-carboxamide
• 别名: 2-methyl-N-({2-[4-(2-methylphenyl)-1-piperazinyl]-3-pyridinyl}methyl)-3-furamide

理论计算性质

JChem

• Acid pKa: 14.410152
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.165616
• LogD (pH = 7.4): 3.8252714
• Log P: 3.8483322
• 摩尔折射率: 116.4838 cm^3
• 极化性: 42.604446 Å^3
• 极化表面积: 61.61 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: 3
• 质子供体: 1
• Log P: 3.22
• LOG S: -5.87
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 5