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

• ChemBase编号: 858549
• 分子式: C19H24FN3O2
• 平均质量: 345.4111632
• 单一同位素质量: 345.18525524
• SMILES: N1=C(C(=O)N2CC(CCc3cc(F)ccc3)CCC2)CCC(=O)N1C
• Canonical SMILES: Fc1cccc(c1)CCC1CCCN(C1)C(=O)C1=NN(C(=O)CC1)C
• InChI: InChI=1S/C19H24FN3O2/c1-22-18(24)10-9-17(21-22)19(25)23-11-3-5-15(13-23)8-7-14-4-2-6-16(20)12-14/h2,4,6,12,15H,3,5,7-11,13H2,1H3
• InChIKey: BLMVBQKDAVBPRG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7823622
• LogD (pH = 7.4): 2.7823622
• Log P: 2.7823622
• 摩尔折射率: 93.8016 cm^3
• 极化性: 35.568226 Å^3
• 极化表面积: 52.98 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: 0
• Log P: 3.65
• LOG S: -4.67
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 4