6-{3-oxo-3-[4-(piperidine-1-carbonyl)piperidin-1-yl]propyl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 341605
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: C(=O)(N1CCCCC1)C1CCN(C(=O)CCc2n[nH]c(=O)cc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)C(=O)N1CCCCC1)CCc1ccc(=O)[nH]n1
• InChI: InChI=1S/C18H26N4O3/c23-16-6-4-15(19-20-16)5-7-17(24)21-12-8-14(9-13-21)18(25)22-10-2-1-3-11-22/h4,6,14H,1-3,5,7-13H2,(H,20,23)
• InChIKey: CTNHMVLOUWLIOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-oxo-3-[4-(piperidine-1-carbonyl)piperidin-1-yl]propyl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-{3-oxo-3-[4-(piperidine-1-carbonyl)piperidin-1-yl]propyl}-2H-pyridazin-3-one
• 别名: 6-{3-oxo-3-[4-(1-piperidinylcarbonyl)-1-piperidinyl]propyl}-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 10.502823
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2677439
• LogD (pH = 7.4): -0.2680426
• Log P: -0.26773906
• 摩尔折射率: 95.0858 cm^3
• 极化性: 35.851376 Å^3
• 极化表面积: 82.08 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: 0.05
• LOG S: -3.08
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 4