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

• ChemBase编号: 443795
• 分子式: C15H23F3N4O
• 平均质量: 332.3645296
• 单一同位素质量: 332.18239604
• SMILES: c1c(=O)n(ncc1N1CCC(CNC(CC(F)(F)F)C)CC1)C
• Canonical SMILES: CC(CC(F)(F)F)NCC1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C15H23F3N4O/c1-11(8-15(16,17)18)19-9-12-3-5-22(6-4-12)13-7-14(23)21(2)20-10-13/h7,10-12,19H,3-6,8-9H2,1-2H3
• InChIKey: AQIAJWSWKVTZQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-(4-{[(4,4,4-trifluorobutan-2-yl)amino]methyl}piperidin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-methyl-5-(4-{[(4,4,4-trifluorobutan-2-yl)amino]methyl}piperidin-1-yl)pyridazin-3-one
• 别名: 2-methyl-5-(4-{[(3,3,3-trifluoro-1-methylpropyl)amino]methyl}piperidin-1-yl)pyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.070933
• LogD (pH = 7.4): -1.1670835
• Log P: 1.2573404
• 摩尔折射率: 83.8469 cm^3
• 极化性: 30.564598 Å^3
• 极化表面积: 47.94 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: 3
• 质子供体: 1
• Log P: 0.72
• LOG S: -2.24
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5