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

• ChemBase编号: 621196
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: n1n(c(=O)ccc1c1ccc(C(N2CCCCC2)C)cc1)C
• Canonical SMILES: CC(c1ccc(cc1)c1ccc(=O)n(n1)C)N1CCCCC1
• InChI: InChI=1S/C18H23N3O/c1-14(21-12-4-3-5-13-21)15-6-8-16(9-7-15)17-10-11-18(22)20(2)19-17/h6-11,14H,3-5,12-13H2,1-2H3
• InChIKey: QSBNDCDNLQNJCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.557841
• LogD (pH = 7.4): 0.8201654
• Log P: 2.7918966
• 摩尔折射率: 90.7036 cm^3
• 极化性: 34.179867 Å^3
• 极化表面积: 35.91 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: 0
• Log P: 1.63
• LOG S: -2.76
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3