2-{2-[2-(2-methoxyethyl)piperidin-1-yl]-2-oxoethyl}-5-(pyrrolidin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 712794
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: n1(c(=O)cc(cn1)N1CCCC1)CC(=O)N1C(CCOC)CCCC1
• Canonical SMILES: COCCC1CCCCN1C(=O)Cn1ncc(cc1=O)N1CCCC1
• InChI: InChI=1S/C18H28N4O3/c1-25-11-7-15-6-2-3-10-21(15)18(24)14-22-17(23)12-16(13-19-22)20-8-4-5-9-20/h12-13,15H,2-11,14H2,1H3
• InChIKey: RNXFGKOQTHKXJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[2-(2-methoxyethyl)piperidin-1-yl]-2-oxoethyl}-5-(pyrrolidin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-{2-[2-(2-methoxyethyl)piperidin-1-yl]-2-oxoethyl}-5-(pyrrolidin-1-yl)pyridazin-3-one
• 别名: 2-{2-[2-(2-methoxyethyl)piperidin-1-yl]-2-oxoethyl}-5-pyrrolidin-1-ylpyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 15.582497
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.049633853
• LogD (pH = 7.4): 0.049634133
• Log P: 0.049634136
• 摩尔折射率: 97.5141 cm^3
• 极化性: 36.46371 Å^3
• 极化表面积: 65.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.4
• LOG S: -2.08
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6