2-hydroxy-4-methyl-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}pentanamide

• ChemBase编号: 710877
• 分子式: C17H28N4O3
• 平均质量: 336.42922
• 单一同位素质量: 336.21614078
• SMILES: c1c(=O)n(ncc1N1CCC(CNC(=O)C(CC(C)C)O)CC1)C
• Canonical SMILES: CC(CC(C(=O)NCC1CCN(CC1)c1cnn(c(=O)c1)C)O)C
• InChI: InChI=1S/C17H28N4O3/c1-12(2)8-15(22)17(24)18-10-13-4-6-21(7-5-13)14-9-16(23)20(3)19-11-14/h9,11-13,15,22H,4-8,10H2,1-3H3,(H,18,24)
• InChIKey: RGQSAMQUFWYVDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-4-methyl-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}pentanamide
• IUPAC传统名: 2-hydroxy-4-methyl-N-{[1-(1-methyl-6-oxopyridazin-4-yl)piperidin-4-yl]methyl}pentanamide
• 别名: 2-hydroxy-4-methyl-N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-4-piperidinyl]methyl}pentanamide

理论计算性质

JChem

• Acid pKa: 13.169808
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.09857652
• LogD (pH = 7.4): 0.09857716
• Log P: 0.09857792
• 摩尔折射率: 94.0651 cm^3
• 极化性: 35.277454 Å^3
• 极化表面积: 85.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.28
• LOG S: -3.2
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 6