2-[(5-chloro-2-fluorophenyl)methyl]-5-(piperidin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 366592
• 分子式: C16H17ClFN3O
• 平均质量: 321.7770832
• 单一同位素质量: 321.10441808
• SMILES: n1(c(=O)cc(cn1)N1CCCCC1)Cc1c(ccc(c1)Cl)F
• Canonical SMILES: Clc1ccc(c(c1)Cn1ncc(cc1=O)N1CCCCC1)F
• InChI: InChI=1S/C16H17ClFN3O/c17-13-4-5-15(18)12(8-13)11-21-16(22)9-14(10-19-21)20-6-2-1-3-7-20/h4-5,8-10H,1-3,6-7,11H2
• InChIKey: LEQMTAZTJYWCLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-chloro-2-fluorophenyl)methyl]-5-(piperidin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-[(5-chloro-2-fluorophenyl)methyl]-5-(piperidin-1-yl)pyridazin-3-one
• 别名: 2-(5-chloro-2-fluorobenzyl)-5-(1-piperidinyl)-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9239123
• LogD (pH = 7.4): 2.9239123
• Log P: 2.9239123
• 摩尔折射率: 86.3276 cm^3
• 极化性: 31.688396 Å^3
• 极化表面积: 35.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.73
• LOG S: -3.88
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3