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

• ChemBase编号: 761579
• 分子式: C18H19F2N3O2
• 平均质量: 347.3591664
• 单一同位素质量: 347.1445333
• SMILES: c1(n[nH]c(=O)cc1)C(=O)N1CC(CCc2c(cc(cc2)F)F)CCC1
• Canonical SMILES: Fc1ccc(c(c1)F)CCC1CCCN(C1)C(=O)c1ccc(=O)[nH]n1
• InChI: InChI=1S/C18H19F2N3O2/c19-14-6-5-13(15(20)10-14)4-3-12-2-1-9-23(11-12)18(25)16-7-8-17(24)22-21-16/h5-8,10,12H,1-4,9,11H2,(H,22,24)
• InChIKey: UPXJTLIAAIEPFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.696437
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8267655
• LogD (pH = 7.4): 2.8248513
• Log P: 2.82679
• 摩尔折射率: 90.1913 cm^3
• 极化性: 33.229942 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: 1.89
• LOG S: -5.42
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 4