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

• ChemBase编号: 519693
• 分子式: C19H20F2N2O2
• 平均质量: 346.3711064
• 单一同位素质量: 346.14928433
• SMILES: c1(C(=O)N2CC(CCc3c(F)cccc3F)CCC2)c[nH]c(=O)cc1
• Canonical SMILES: O=C(c1ccc(=O)[nH]c1)N1CCCC(C1)CCc1c(F)cccc1F
• InChI: InChI=1S/C19H20F2N2O2/c20-16-4-1-5-17(21)15(16)8-6-13-3-2-10-23(12-13)19(25)14-7-9-18(24)22-11-14/h1,4-5,7,9,11,13H,2-3,6,8,10,12H2,(H,22,24)
• InChIKey: YWGCQCONLODHAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[2-(2,6-difluorophenyl)ethyl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-{3-[2-(2,6-difluorophenyl)ethyl]piperidine-1-carbonyl}-1H-pyridin-2-one
• 别名: 5-({3-[2-(2,6-difluorophenyl)ethyl]-1-piperidinyl}carbonyl)-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 10.58716
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.616005
• LogD (pH = 7.4): 2.6157594
• Log P: 2.6160095
• 摩尔折射率: 92.0035 cm^3
• 极化性: 34.05714 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.55
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 4