6-{3-[2-(2,6-difluorophenyl)ethyl]piperidine-1-carbonyl}-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 631422
• 分子式: C18H21F2N3O2
• 平均质量: 349.3750464
• 单一同位素质量: 349.16018337
• SMILES: N1=C(C(=O)N2CC(CCc3c(F)cccc3F)CCC2)CCC(=O)N1
• Canonical SMILES: O=C1CCC(=NN1)C(=O)N1CCCC(C1)CCc1c(F)cccc1F
• InChI: InChI=1S/C18H21F2N3O2/c19-14-4-1-5-15(20)13(14)7-6-12-3-2-10-23(11-12)18(25)16-8-9-17(24)22-21-16/h1,4-5,12H,2-3,6-11H2,(H,22,24)
• InChIKey: UXNRQFRRVUZBMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-[2-(2,6-difluorophenyl)ethyl]piperidine-1-carbonyl}-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC传统名: 6-{3-[2-(2,6-difluorophenyl)ethyl]piperidine-1-carbonyl}-4,5-dihydro-2H-pyridazin-3-one
• 别名: 6-({3-[2-(2,6-difluorophenyl)ethyl]-1-piperidinyl}carbonyl)-4,5-dihydro-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 11.642295
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.701388
• LogD (pH = 7.4): 2.7013662
• Log P: 2.7013881
• 摩尔折射率: 89.1213 cm^3
• 极化性: 33.481884 Å^3
• 极化表面积: 61.77 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: 3
• 质子供体: 1
• Log P: 3.38
• LOG S: -5.2
• 极化表面积: 61.77 Å^2
• 可自由旋转的化学键: 4