1-methyl-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase编号: 393538
• 分子式: C17H29N5O2
• 平均质量: 335.44446
• 单一同位素质量: 335.23212519
• SMILES: N1=C(C(=O)NC2CN(C3CCN(CC3)C)CCC2)CCC(=O)N1C
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)NC(=O)C1=NN(C(=O)CC1)C
• InChI: InChI=1S/C17H29N5O2/c1-20-10-7-14(8-11-20)22-9-3-4-13(12-22)18-17(24)15-5-6-16(23)21(2)19-15/h13-14H,3-12H2,1-2H3,(H,18,24)
• InChIKey: HQUACAGUKXQZJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC传统名: 1-methyl-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
• 别名: 1-methyl-N-(1'-methyl-1,4'-bipiperidin-3-yl)-6-oxo-1,4,5,6-tetrahydro-3-pyridazinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.302109
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.058623
• LogD (pH = 7.4): -2.390464
• Log P: -0.31128073
• 摩尔折射率: 93.4593 cm^3
• 极化性: 36.067253 Å^3
• 极化表面积: 68.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.78
• LOG S: -2.27
• 极化表面积: 68.25 Å^2
• 可自由旋转的化学键: 3