N-[(1-benzylpiperidin-4-yl)methyl]-N-methyl-2-(3-methyl-6-oxo-1,6-dihydropyridazin-1-yl)acetamide

• ChemBase编号: 841295
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: n1(nc(ccc1=O)C)CC(=O)N(CC1CCN(Cc2ccccc2)CC1)C
• Canonical SMILES: O=C(N(CC1CCN(CC1)Cc1ccccc1)C)Cn1nc(C)ccc1=O
• InChI: InChI=1S/C21H28N4O2/c1-17-8-9-20(26)25(22-17)16-21(27)23(2)14-19-10-12-24(13-11-19)15-18-6-4-3-5-7-18/h3-9,19H,10-16H2,1-2H3
• InChIKey: HNNJRIZCXBSCJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-benzylpiperidin-4-yl)methyl]-N-methyl-2-(3-methyl-6-oxo-1,6-dihydropyridazin-1-yl)acetamide
• IUPAC传统名: N-[(1-benzylpiperidin-4-yl)methyl]-N-methyl-2-(3-methyl-6-oxopyridazin-1-yl)acetamide
• 别名: N-[(1-benzyl-4-piperidinyl)methyl]-N-methyl-2-(3-methyl-6-oxo-1(6H)-pyridazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.645542
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9377378
• LogD (pH = 7.4): -0.3387139
• Log P: 1.2570512
• 摩尔折射率: 107.916 cm^3
• 极化性: 40.92053 Å^3
• 极化表面积: 56.22 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: 0
• Log P: 0.47
• LOG S: -2.29
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6