3-(3-fluorophenyl)-6-(oxane-4-carbonyl)-1-[2-(piperidin-1-yl)ethyl]-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 381010
• 分子式: C27H34FN3O3
• 平均质量: 467.5755632
• 单一同位素质量: 467.25842018
• SMILES: n1(c(=O)c(cc2c1CCN(C(=O)C1CCOCC1)C2)c1cc(F)ccc1)CCN1CCCCC1
• Canonical SMILES: Fc1cccc(c1)c1cc2CN(CCc2n(c1=O)CCN1CCCCC1)C(=O)C1CCOCC1
• InChI: InChI=1S/C27H34FN3O3/c28-23-6-4-5-21(17-23)24-18-22-19-30(26(32)20-8-15-34-16-9-20)12-7-25(22)31(27(24)33)14-13-29-10-2-1-3-11-29/h4-6,17-18,20H,1-3,7-16,19H2
• InChIKey: NLPZDVDASZFGNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-6-(oxane-4-carbonyl)-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-(oxane-4-carbonyl)-1-[2-(piperidin-1-yl)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 3-(3-fluorophenyl)-1-[2-(1-piperidinyl)ethyl]-6-(tetrahydro-2H-pyran-4-ylcarbonyl)-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): -0.68666935
• LogD (pH = 7.4): 1.0872884
• Log P: 1.9732747
• 摩尔折射率: 132.5439 cm^3
• 极化性: 49.968666 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 1.68
• LOG S: -3.31
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 5