3-(3-fluorophenyl)-6-(2-methoxybenzoyl)-1-[2-(piperidin-1-yl)ethyl]-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 398411
• 分子式: C29H32FN3O3
• 平均质量: 489.5810832
• 单一同位素质量: 489.24277012
• SMILES: n1(c(=O)c(cc2c1CCN(C(=O)c1c(OC)cccc1)C2)c1cc(F)ccc1)CCN1CCCCC1
• Canonical SMILES: COc1ccccc1C(=O)N1CCc2c(C1)cc(c(=O)n2CCN1CCCCC1)c1cccc(c1)F
• InChI: InChI=1S/C29H32FN3O3/c1-36-27-11-4-3-10-24(27)28(34)32-15-12-26-22(20-32)19-25(21-8-7-9-23(30)18-21)29(35)33(26)17-16-31-13-5-2-6-14-31/h3-4,7-11,18-19H,2,5-6,12-17,20H2,1H3
• InChIKey: OTBAACZKUNSMAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-6-(2-methoxybenzoyl)-1-[2-(piperidin-1-yl)ethyl]-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 3-(3-fluorophenyl)-6-(2-methoxybenzoyl)-1-[2-(piperidin-1-yl)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 3-(3-fluorophenyl)-6-(2-methoxybenzoyl)-1-[2-(1-piperidinyl)ethyl]-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.58882916
• LogD (pH = 7.4): 2.3627858
• Log P: 3.2487721
• 摩尔折射率: 140.9269 cm^3
• 极化性: 52.683834 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 4.71
• LOG S: -5.15
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 5