2-{3-[2-(3,4-difluorophenyl)ethyl]piperidine-1-carbonyl}-5-methoxy-1,4-dihydropyridin-4-one

• ChemBase编号: 713353
• 分子式: C20H22F2N2O3
• 平均质量: 376.3970864
• 单一同位素质量: 376.15984901
• SMILES: c1(C(=O)N2CC(CCc3cc(c(cc3)F)F)CCC2)cc(=O)c(c[nH]1)OC
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)N1CCCC(C1)CCc1ccc(c(c1)F)F
• InChI: InChI=1S/C20H22F2N2O3/c1-27-19-11-23-17(10-18(19)25)20(26)24-8-2-3-14(12-24)5-4-13-6-7-15(21)16(22)9-13/h6-7,9-11,14H,2-5,8,12H2,1H3,(H,23,25)
• InChIKey: OJVLJDLHDJKVFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[2-(3,4-difluorophenyl)ethyl]piperidine-1-carbonyl}-5-methoxy-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-{3-[2-(3,4-difluorophenyl)ethyl]piperidine-1-carbonyl}-5-methoxy-1H-pyridin-4-one
• 别名: 2-({3-[2-(3,4-difluorophenyl)ethyl]-1-piperidinyl}carbonyl)-5-methoxy-4(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 9.2482815
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9314
• LogD (pH = 7.4): 2.9256527
• Log P: 2.931475
• 摩尔折射率: 99.5993 cm^3
• 极化性: 36.61705 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 1.61
• LOG S: -3.32
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 5