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

• ChemBase编号: 472774
• 分子式: C26H28FN3O2S
• 平均质量: 465.5828232
• 单一同位素质量: 465.18862637
• SMILES: n1(c(=O)c(cc2c1CCN(C(=O)c1cscc1)C2)c1cc(F)ccc1)CCN1CCCCC1
• Canonical SMILES: Fc1cccc(c1)c1cc2CN(CCc2n(c1=O)CCN1CCCCC1)C(=O)c1cscc1
• InChI: InChI=1S/C26H28FN3O2S/c27-22-6-4-5-19(15-22)23-16-21-17-29(25(31)20-8-14-33-18-20)11-7-24(21)30(26(23)32)13-12-28-9-2-1-3-10-28/h4-6,8,14-16,18H,1-3,7,9-13,17H2
• InChIKey: KJVRWBLABLJWTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.52694243
• LogD (pH = 7.4): 2.300899
• Log P: 3.1868854
• 摩尔折射率: 131.5695 cm^3
• 极化性: 48.841022 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 4.27
• LOG S: -5.03
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 5