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

• ChemBase编号: 578973
• 分子式: C19H23F2N3O2
• 平均质量: 363.4016264
• 单一同位素质量: 363.17583343
• SMILES: N1=C(C(=O)N2CC(CCc3cc(c(cc3)F)F)CCC2)CCC(=O)N1C
• Canonical SMILES: O=C1CCC(=NN1C)C(=O)N1CCCC(C1)CCc1ccc(c(c1)F)F
• InChI: InChI=1S/C19H23F2N3O2/c1-23-18(25)9-8-17(22-23)19(26)24-10-2-3-14(12-24)5-4-13-6-7-15(20)16(21)11-13/h6-7,11,14H,2-5,8-10,12H2,1H3
• InChIKey: GYPAENJLHOPSAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-[2-(3,4-difluorophenyl)ethyl]piperidine-1-carbonyl}-2-methyl-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC传统名: 6-{3-[2-(3,4-difluorophenyl)ethyl]piperidine-1-carbonyl}-2-methyl-4,5-dihydropyridazin-3-one
• 别名: 6-({3-[2-(3,4-difluorophenyl)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): 2.925064
• LogD (pH = 7.4): 2.9250643
• Log P: 2.9250643
• 摩尔折射率: 94.018 cm^3
• 极化性: 35.30153 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: 3.73
• LOG S: -5.0
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 4