5,6-dimethyl-2-{2-oxo-2-[2-(2-phenylethyl)piperidin-1-yl]ethyl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 514310
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: n1(nc(c(cc1=O)C)C)CC(=O)N1C(CCc2ccccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCc1ccccc1)Cn1nc(C)c(cc1=O)C
• InChI: InChI=1S/C21H27N3O2/c1-16-14-20(25)24(22-17(16)2)15-21(26)23-13-7-6-10-19(23)12-11-18-8-4-3-5-9-18/h3-5,8-9,14,19H,6-7,10-13,15H2,1-2H3
• InChIKey: QHOGKJYLUQHGNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-2-{2-oxo-2-[2-(2-phenylethyl)piperidin-1-yl]ethyl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5,6-dimethyl-2-{2-oxo-2-[2-(2-phenylethyl)piperidin-1-yl]ethyl}pyridazin-3-one
• 别名: 5,6-dimethyl-2-{2-oxo-2-[2-(2-phenylethyl)-1-piperidinyl]ethyl}-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 15.582853
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.808558
• LogD (pH = 7.4): 2.808558
• Log P: 2.808558
• 摩尔折射率: 103.1722 cm^3
• 极化性: 39.39571 Å^3
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.75
• LOG S: -4.13
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 5