2-methyl-6-{3-[2-(2-methylphenyl)ethyl]piperidine-1-carbonyl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 549861
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N1CC(CCc2c(C)cccc2)CCC1
• Canonical SMILES: O=C(c1ccc(=O)n(n1)C)N1CCCC(C1)CCc1ccccc1C
• InChI: InChI=1S/C20H25N3O2/c1-15-6-3-4-8-17(15)10-9-16-7-5-13-23(14-16)20(25)18-11-12-19(24)22(2)21-18/h3-4,6,8,11-12,16H,5,7,9-10,13-14H2,1-2H3
• InChIKey: ALRLFROFDMVYAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 3.2784839
• Log P: 3.2784839
• 摩尔折射率: 99.6964 cm^3
• 极化性: 37.401024 Å^3
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2784836

Provided by Chembridge

• Log P: 2.06
• LOG S: -5.06
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0