6-[3-(2-fluorophenoxymethyl)piperidine-1-carbonyl]-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 396695
• 分子式: C18H20FN3O3
• 平均质量: 345.3681032
• 单一同位素质量: 345.14886974
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N1CC(COc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(c1ccc(=O)n(n1)C)N1CCCC(C1)COc1ccccc1F
• InChI: InChI=1S/C18H20FN3O3/c1-21-17(23)9-8-15(20-21)18(24)22-10-4-5-13(11-22)12-25-16-7-3-2-6-14(16)19/h2-3,6-9,13H,4-5,10-12H2,1H3
• InChIKey: QBPSTICBDGRINH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(2-fluorophenoxymethyl)piperidine-1-carbonyl]-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-[3-(2-fluorophenoxymethyl)piperidine-1-carbonyl]-2-methylpyridazin-3-one
• 别名: 6-({3-[(2-fluorophenoxy)methyl]-1-piperidinyl}carbonyl)-2-methyl-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8238525
• LogD (pH = 7.4): 1.8238528
• Log P: 1.8238528
• 摩尔折射率: 91.6644 cm^3
• 极化性: 34.275578 Å^3
• 极化表面积: 62.21 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.58
• LOG S: -4.38
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 4