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

• ChemBase编号: 330754
• 分子式: C24H26FN5O2S
• 平均质量: 467.5589432
• 单一同位素质量: 467.17912432
• SMILES: n1(c(=O)c(cc2c1CCN(C(=O)c1nsnc1)C2)c1cc(F)ccc1)CCN1CCCCC1
• Canonical SMILES: Fc1cccc(c1)c1cc2CN(CCc2n(c1=O)CCN1CCCCC1)C(=O)c1nsnc1
• InChI: InChI=1S/C24H26FN5O2S/c25-19-6-4-5-17(13-19)20-14-18-16-29(24(32)21-15-26-33-27-21)10-7-22(18)30(23(20)31)12-11-28-8-2-1-3-9-28/h4-6,13-15H,1-3,7-12,16H2
• InChIKey: ULSYOCHAWRGXPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.48519754
• LogD (pH = 7.4): 1.288759
• Log P: 2.1747453
• 摩尔折射率: 128.8679 cm^3
• 极化性: 47.182903 Å^3
• 极化表面积: 69.64 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: 5
• 质子供体: 0
• Log P: 3.62
• LOG S: -3.92
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5