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

• ChemBase编号: 733611
• 分子式: C25H32N4O3
• 平均质量: 436.54658
• 单一同位素质量: 436.2474409
• SMILES: n1(c(=O)c(cc2c1CCN(C(=O)C1OCCC1)C2)c1ccncc1)CCN1CCCCC1
• Canonical SMILES: O=C(N1CCc2c(C1)cc(c(=O)n2CCN1CCCCC1)c1ccncc1)C1CCCO1
• InChI: InChI=1S/C25H32N4O3/c30-24-21(19-6-9-26-10-7-19)17-20-18-28(25(31)23-5-4-16-32-23)13-8-22(20)29(24)15-14-27-11-2-1-3-12-27/h6-7,9-10,17,23H,1-5,8,11-16,18H2
• InChIKey: YCIKWWGFBLAEBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(oxolane-2-carbonyl)-1-[2-(piperidin-1-yl)ethyl]-3-(pyridin-4-yl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 6-(oxolane-2-carbonyl)-1-[2-(piperidin-1-yl)ethyl]-3-(pyridin-4-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 1-[2-(1-piperidinyl)ethyl]-3-(4-pyridinyl)-6-(tetrahydro-2-furanylcarbonyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 19.905304
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.0358925
• LogD (pH = 7.4): -0.2475352
• Log P: 0.6355267
• 摩尔折射率: 125.1596 cm^3
• 极化性: 47.56853 Å^3
• 极化表面积: 65.98 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: 1.41
• LOG S: -1.73
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5