3-[1-(1-methyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)piperidin-4-yl]-N-(3-methylphenyl)propanamide

• ChemBase编号: 586772
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: N1=C(C(=O)N2CCC(CC2)CCC(=O)Nc2cc(ccc2)C)CCC(=O)N1C
• Canonical SMILES: O=C(Nc1cccc(c1)C)CCC1CCN(CC1)C(=O)C1=NN(C(=O)CC1)C
• InChI: InChI=1S/C21H28N4O3/c1-15-4-3-5-17(14-15)22-19(26)8-6-16-10-12-25(13-11-16)21(28)18-7-9-20(27)24(2)23-18/h3-5,14,16H,6-13H2,1-2H3,(H,22,26)
• InChIKey: GDMYMWWXJKMNRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(1-methyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)piperidin-4-yl]-N-(3-methylphenyl)propanamide
• IUPAC传统名: 3-[1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)piperidin-4-yl]-N-(3-methylphenyl)propanamide
• 别名: 3-{1-[(1-methyl-6-oxo-1,4,5,6-tetrahydro-3-pyridazinyl)carbonyl]-4-piperidinyl}-N-(3-methylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.218746
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0553842
• LogD (pH = 7.4): 2.0553842
• Log P: 2.0553842
• 摩尔折射率: 108.5511 cm^3
• 极化性: 40.777058 Å^3
• 极化表面积: 82.08 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: 4
• 质子供体: 1
• Log P: 2.53
• LOG S: -5.87
• 极化表面积: 82.08 Å^2
• 可自由旋转的化学键: 5