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

• ChemBase编号: 443637
• 分子式: C25H27FN4O2S
• 平均质量: 466.5708832
• 单一同位素质量: 466.18387534
• SMILES: n1(c(=O)c(cc2c1CCN(C(=O)c1ncsc1)C2)c1cc(F)ccc1)CCN1CCCCC1
• Canonical SMILES: Fc1cccc(c1)c1cc2CN(CCc2n(c1=O)CCN1CCCCC1)C(=O)c1cscn1
• InChI: InChI=1S/C25H27FN4O2S/c26-20-6-4-5-18(13-20)21-14-19-15-29(25(32)22-16-33-17-27-22)10-7-23(19)30(24(21)31)12-11-28-8-2-1-3-9-28/h4-6,13-14,16-17H,1-3,7-12,15H2
• InChIKey: KBIVPPURSKURAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-1-[2-(piperidin-1-yl)ethyl]-6-(1,3-thiazole-4-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-(1,3-thiazole-4-carbonyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 3-(3-fluorophenyl)-1-[2-(1-piperidinyl)ethyl]-6-(1,3-thiazol-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): -0.20885679
• LogD (pH = 7.4): 1.5651002
• Log P: 2.4510865
• 摩尔折射率: 129.3001 cm^3
• 极化性: 47.988594 Å^3
• 极化表面积: 56.75 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: 3.22
• LOG S: -4.33
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5