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

• ChemBase编号: 544161
• 分子式: C27H29FN4O3
• 平均质量: 476.5425632
• 单一同位素质量: 476.22236903
• SMILES: n1(c(=O)c(cc2c1CCN(C(=O)c1cnc(cc1)O)C2)c1cc(F)ccc1)CCN1CCCCC1
• Canonical SMILES: Fc1cccc(c1)c1cc2CN(CCc2n(c1=O)CCN1CCCCC1)C(=O)c1ccc(nc1)O
• InChI: InChI=1S/C27H29FN4O3/c28-22-6-4-5-19(15-22)23-16-21-18-31(26(34)20-7-8-25(33)29-17-20)12-9-24(21)32(27(23)35)14-13-30-10-2-1-3-11-30/h4-8,15-17H,1-3,9-14,18H2,(H,29,33)
• InChIKey: QQULTFWUYUHGPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.274014
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.18018672
• LogD (pH = 7.4): 1.593529
• Log P: 2.4796631
• 摩尔折射率: 134.6012 cm^3
• 极化性: 49.893757 Å^3
• 极化表面积: 76.98 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: 1
• Log P: 3.76
• LOG S: -5.25
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 5