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

• ChemBase编号: 536895
• 分子式: C19H21F2N3O2
• 平均质量: 361.3857464
• 单一同位素质量: 361.16018337
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N1CC(CCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(c1ccc(=O)n(n1)C)N1CCCC(C1)CCc1ccc(c(c1)F)F
• InChI: InChI=1S/C19H21F2N3O2/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/h6-9,11,14H,2-5,10,12H2,1H3
• InChIKey: FEVUBIRROFZAGC-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-dihydropyridazin-3-one
• IUPAC传统名: 6-{3-[2-(3,4-difluorophenyl)ethyl]piperidine-1-carbonyl}-2-methylpyridazin-3-one
• 别名: 6-({3-[2-(3,4-difluorophenyl)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): 3.050466
• LogD (pH = 7.4): 3.0504663
• Log P: 3.0504663
• 摩尔折射率: 95.088 cm^3
• 极化性: 35.051895 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: 1.82
• LOG S: -5.53
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 4