6-{[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-yl]methyl}-N-[1-(naphthalen-1-yl)ethyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 517507
• 分子式: C30H28FN3O2
• 平均质量: 481.5606232
• 单一同位素质量: 481.21655537
• SMILES: c1(c(=O)[nH]c(cc1)CN1CC=C(c2ccc(cc2)F)CC1)C(=O)NC(c1c2c(ccc1)cccc2)C
• Canonical SMILES: Fc1ccc(cc1)C1=CCN(CC1)Cc1ccc(c(=O)[nH]1)C(=O)NC(c1cccc2c1cccc2)C
• InChI: InChI=1S/C30H28FN3O2/c1-20(26-8-4-6-23-5-2-3-7-27(23)26)32-29(35)28-14-13-25(33-30(28)36)19-34-17-15-22(16-18-34)21-9-11-24(31)12-10-21/h2-15,20H,16-19H2,1H3,(H,32,35)(H,33,36)
• InChIKey: YBELDQDXFGBLRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-yl]methyl}-N-[1-(naphthalen-1-yl)ethyl]-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-{[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl}-N-[1-(naphthalen-1-yl)ethyl]-2-oxo-1H-pyridine-3-carboxamide
• 别名: 6-{[4-(4-fluorophenyl)-3,6-dihydro-1(2H)-pyridinyl]methyl}-N-[1-(1-naphthyl)ethyl]-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.166851
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5299282
• LogD (pH = 7.4): 4.0678983
• Log P: 4.318225
• 摩尔折射率: 143.1077 cm^3
• 极化性: 54.7067 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.65
• LOG S: -7.61
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 6