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

• ChemBase编号: 633615
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(C(=O)NCc2c(N3CCN(c4c(C)cccc4)CC3)nccc2)cocc1
• Canonical SMILES: O=C(c1ccoc1)NCc1cccnc1N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C22H24N4O2/c1-17-5-2-3-7-20(17)25-10-12-26(13-11-25)21-18(6-4-9-23-21)15-24-22(27)19-8-14-28-16-19/h2-9,14,16H,10-13,15H2,1H3,(H,24,27)
• InChIKey: GPCUXDGJMHTCHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.96535
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9660547
• LogD (pH = 7.4): 3.62571
• Log P: 3.648771
• 摩尔折射率: 111.3341 cm^3
• 极化性: 40.838734 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: 3.06
• LOG S: -5.43
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 5