5-[(4-methylpiperazin-1-yl)methyl]-N-(pyridin-3-ylmethyl)furan-2-carboxamide

• ChemBase编号: 794811
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1(oc(cc1)CN1CCN(CC1)C)C(=O)NCc1cnccc1
• Canonical SMILES: CN1CCN(CC1)Cc1ccc(o1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C17H22N4O2/c1-20-7-9-21(10-8-20)13-15-4-5-16(23-15)17(22)19-12-14-3-2-6-18-11-14/h2-6,11H,7-10,12-13H2,1H3,(H,19,22)
• InChIKey: YUKJPPIHUKTIQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-methylpiperazin-1-yl)methyl]-N-(pyridin-3-ylmethyl)furan-2-carboxamide
• IUPAC传统名: 5-[(4-methylpiperazin-1-yl)methyl]-N-(pyridin-3-ylmethyl)furan-2-carboxamide
• 别名: 5-[(4-methylpiperazin-1-yl)methyl]-N-(pyridin-3-ylmethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.822535
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9442542
• LogD (pH = 7.4): -0.16340803
• Log P: 0.32312697
• 摩尔折射率: 89.35 cm^3
• 极化性: 33.939117 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: 5
• 质子供体: 1
• Log P: -0.58
• LOG S: -1.01
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 5