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

• ChemBase编号: 708068
• 分子式: C20H22F3N3O2
• 平均质量: 393.4027896
• 单一同位素质量: 393.16641162
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N1CC(CCc2c(C(F)(F)F)cccc2)CCC1
• Canonical SMILES: O=C(c1ccc(=O)n(n1)C)N1CCCC(C1)CCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C20H22F3N3O2/c1-25-18(27)11-10-17(24-25)19(28)26-12-4-5-14(13-26)8-9-15-6-2-3-7-16(15)20(21,22)23/h2-3,6-7,10-11,14H,4-5,8-9,12-13H2,1H3
• InChIKey: HCFAQZIBCHGFPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6429107
• LogD (pH = 7.4): 3.642911
• Log P: 3.642911
• 摩尔折射率: 100.6289 cm^3
• 极化性: 36.734318 Å^3
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.49
• LOG S: -5.69
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 4