6-methyl-4-{4-[1-(piperidin-1-yl)ethyl]phenyl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 463170
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: c1(c(=O)[nH]nc(c1)C)c1ccc(C(N2CCCCC2)C)cc1
• Canonical SMILES: CC(c1ccc(cc1)c1cc(C)n[nH]c1=O)N1CCCCC1
• InChI: InChI=1S/C18H23N3O/c1-13-12-17(18(22)20-19-13)16-8-6-15(7-9-16)14(2)21-10-4-3-5-11-21/h6-9,12,14H,3-5,10-11H2,1-2H3,(H,20,22)
• InChIKey: UBUYMQKEJJDGLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-4-{4-[1-(piperidin-1-yl)ethyl]phenyl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-methyl-4-{4-[1-(piperidin-1-yl)ethyl]phenyl}-2H-pyridazin-3-one
• 别名: 6-methyl-4-[4-(1-piperidin-1-ylethyl)phenyl]pyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 10.628302
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.77694607
• LogD (pH = 7.4): 0.5852154
• Log P: 2.3977292
• 摩尔折射率: 89.993 cm^3
• 极化性: 34.259377 Å^3
• 极化表面积: 44.7 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: 3
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.34
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3