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

• ChemBase编号: 622270
• 分子式: C19H22FN3O2
• 平均质量: 343.3952832
• 单一同位素质量: 343.16960518
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N1CC(CCc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CCC1CCCN(C1)C(=O)c1ccc(=O)n(n1)C
• InChI: InChI=1S/C19H22FN3O2/c1-22-18(24)11-10-17(21-22)19(25)23-12-2-3-15(13-23)5-4-14-6-8-16(20)9-7-14/h6-11,15H,2-5,12-13H2,1H3
• InChIKey: ASGJJQBLNSQDBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9077642
• LogD (pH = 7.4): 2.9077642
• Log P: 2.9077642
• 摩尔折射率: 94.8716 cm^3
• 极化性: 35.321487 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: 1.68
• LOG S: -3.14
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 4