6-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidine-1-carbonyl}-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 437626
• 分子式: C21H26FN5O2
• 平均质量: 399.4618432
• 单一同位素质量: 399.20705332
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N1CC(N2CCN(c3ccc(cc3)F)CC2)CCC1
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)C(=O)c1ccc(=O)n(n1)C
• InChI: InChI=1S/C21H26FN5O2/c1-24-20(28)9-8-19(23-24)21(29)27-10-2-3-18(15-27)26-13-11-25(12-14-26)17-6-4-16(22)5-7-17/h4-9,18H,2-3,10-15H2,1H3
• InChIKey: KSZDFLPQXGJDMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidine-1-carbonyl}-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidine-1-carbonyl}-2-methylpyridazin-3-one
• 别名: 6-({3-[4-(4-fluorophenyl)-1-piperazinyl]-1-piperidinyl}carbonyl)-2-methyl-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.13487846
• LogD (pH = 7.4): 1.5169098
• Log P: 1.8919328
• 摩尔折射率: 110.7399 cm^3
• 极化性: 41.030235 Å^3
• 极化表面积: 59.46 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: 4
• 质子供体: 0
• Log P: 0.32
• LOG S: -4.56
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 3