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

• ChemBase编号: 554228
• 分子式: C25H28FN5O2S
• 平均质量: 481.5855232
• 单一同位素质量: 481.19477438
• SMILES: n1(c(=O)c(cc2c1CCN(C(=O)c1c(nns1)C)C2)c1cc(F)ccc1)CCN1CCCCC1
• Canonical SMILES: Fc1cccc(c1)c1cc2CN(CCc2n(c1=O)CCN1CCCCC1)C(=O)c1snnc1C
• InChI: InChI=1S/C25H28FN5O2S/c1-17-23(34-28-27-17)25(33)30-11-8-22-19(16-30)15-21(18-6-5-7-20(26)14-18)24(32)31(22)13-12-29-9-3-2-4-10-29/h5-7,14-15H,2-4,8-13,16H2,1H3
• InChIKey: SGZRUPHMCIDXMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-6-(4-methyl-1,2,3-thiadiazole-5-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-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-1-[2-(piperidin-1-yl)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 3-(3-fluorophenyl)-6-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.40095246
• LogD (pH = 7.4): 1.3730042
• Log P: 2.2589905
• 摩尔折射率: 133.1373 cm^3
• 极化性: 48.92711 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: 2.94
• LOG S: -4.32
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5