4-(4-methylpiperazin-1-yl)-N-[(5-phenylfuran-2-yl)methyl]benzamide

• ChemBase编号: 865423
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: c1(oc(cc1)CNC(=O)c1ccc(N2CCN(CC2)C)cc1)c1ccccc1
• Canonical SMILES: CN1CCN(CC1)c1ccc(cc1)C(=O)NCc1ccc(o1)c1ccccc1
• InChI: InChI=1S/C23H25N3O2/c1-25-13-15-26(16-14-25)20-9-7-19(8-10-20)23(27)24-17-21-11-12-22(28-21)18-5-3-2-4-6-18/h2-12H,13-17H2,1H3,(H,24,27)
• InChIKey: MXUGZCCDWPNZCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methylpiperazin-1-yl)-N-[(5-phenylfuran-2-yl)methyl]benzamide
• IUPAC传统名: 4-(4-methylpiperazin-1-yl)-N-[(5-phenylfuran-2-yl)methyl]benzamide
• 别名: 4-(4-methylpiperazin-1-yl)-N-[(5-phenyl-2-furyl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.461121
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1109641
• LogD (pH = 7.4): 2.8335602
• Log P: 3.354672
• 摩尔折射率: 112.529 cm^3
• 极化性: 43.5797 Å^3
• 极化表面积: 48.72 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: 3.91
• LOG S: -5.28
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 5