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

• ChemBase编号: 630371
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: n1(nc(ccc1=O)C)CC(=O)N1CC(CCc2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CCc1ccccc1)Cn1nc(C)ccc1=O
• InChI: InChI=1S/C20H25N3O2/c1-16-9-12-19(24)23(21-16)15-20(25)22-13-5-8-18(14-22)11-10-17-6-3-2-4-7-17/h2-4,6-7,9,12,18H,5,8,10-11,13-15H2,1H3
• InChIKey: YLLWQSYRIMCWMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.612923
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2834516
• LogD (pH = 7.4): 2.2834516
• Log P: 2.2834516
• 摩尔折射率: 98.9449 cm^3
• 极化性: 37.478336 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: 2.12
• LOG S: -3.49
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 5