2-(2-{4-[(methylsulfanyl)methyl]piperidin-1-yl}-2-oxoethyl)-5-(piperidin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 859268
• 分子式: C18H28N4O2S
• 平均质量: 364.50552
• 单一同位素质量: 364.19329716
• SMILES: n1(c(=O)cc(cn1)N1CCCCC1)CC(=O)N1CCC(CC1)CSC
• Canonical SMILES: CSCC1CCN(CC1)C(=O)Cn1ncc(cc1=O)N1CCCCC1
• InChI: InChI=1S/C18H28N4O2S/c1-25-14-15-5-9-21(10-6-15)18(24)13-22-17(23)11-16(12-19-22)20-7-3-2-4-8-20/h11-12,15H,2-10,13-14H2,1H3
• InChIKey: XMUHSGHZVFJCNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{4-[(methylsulfanyl)methyl]piperidin-1-yl}-2-oxoethyl)-5-(piperidin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-(2-{4-[(methylsulfanyl)methyl]piperidin-1-yl}-2-oxoethyl)-5-(piperidin-1-yl)pyridazin-3-one
• 别名: 2-(2-{4-[(methylthio)methyl]piperidin-1-yl}-2-oxoethyl)-5-piperidin-1-ylpyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 15.615728
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9881241
• LogD (pH = 7.4): 0.9881243
• Log P: 0.9881243
• 摩尔折射率: 103.6159 cm^3
• 极化性: 38.812115 Å^3
• 极化表面积: 56.22 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: 1.4
• LOG S: -3.05
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5