3-methyl-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}furan-2-carboxamide

• ChemBase编号: 326600
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: c1c(=O)n(ncc1N1CCC(CNC(=O)c2c(cco2)C)CC1)C
• Canonical SMILES: O=C(c1occc1C)NCC1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C17H22N4O3/c1-12-5-8-24-16(12)17(23)18-10-13-3-6-21(7-4-13)14-9-15(22)20(2)19-11-14/h5,8-9,11,13H,3-4,6-7,10H2,1-2H3,(H,18,23)
• InChIKey: ISOSPJMTVLJPEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}furan-2-carboxamide
• IUPAC传统名: 3-methyl-N-{[1-(1-methyl-6-oxopyridazin-4-yl)piperidin-4-yl]methyl}furan-2-carboxamide
• 别名: 3-methyl-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 14.557059
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.52079296
• LogD (pH = 7.4): 0.520794
• Log P: 0.52079403
• 摩尔折射率: 92.298 cm^3
• 极化性: 33.484074 Å^3
• 极化表面积: 78.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.66
• LOG S: -2.17
• 极化表面积: 80.37 Å^2
• 可自由旋转的化学键: 4