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

• ChemBase编号: 861246
• 分子式: C17H21N3O2S
• 平均质量: 331.43254
• 单一同位素质量: 331.13544793
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N1C(CCc2sccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCc1cccs1)c1ccc(=O)n(n1)C
• InChI: InChI=1S/C17H21N3O2S/c1-19-16(21)10-9-15(18-19)17(22)20-11-3-2-5-13(20)7-8-14-6-4-12-23-14/h4,6,9-10,12-13H,2-3,5,7-8,11H2,1H3
• InChIKey: XDXNCDFHGAWKGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 1.25
• LOG S: -4.56
• 极化表面积: 55.2 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8074994
• LogD (pH = 7.4): 2.8074996
• Log P: 2.8074996
• 摩尔折射率: 91.5693 cm^3
• 极化性: 34.389393 Å^3
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 4