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

• ChemBase编号: 419015
• 分子式: C28H35FN4O3
• 平均质量: 494.6009032
• 单一同位素质量: 494.26931922
• SMILES: n1(c(=O)c(cc2c1CCN(C(=O)C1ON=C(C1)C(C)C)C2)c1cc(F)ccc1)CCN1CCCCC1
• Canonical SMILES: Fc1cccc(c1)c1cc2CN(CCc2n(c1=O)CCN1CCCCC1)C(=O)C1ON=C(C1)C(C)C
• InChI: InChI=1S/C28H35FN4O3/c1-19(2)24-17-26(36-30-24)28(35)32-12-9-25-21(18-32)16-23(20-7-6-8-22(29)15-20)27(34)33(25)14-13-31-10-4-3-5-11-31/h6-8,15-16,19,26H,3-5,9-14,17-18H2,1-2H3
• InChIKey: AXGIHUMTZXUKHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-1-[2-(piperidin-1-yl)ethyl]-6-[3-(propan-2-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 3-(3-fluorophenyl)-6-(3-isopropyl-4,5-dihydro-1,2-oxazole-5-carbonyl)-1-[2-(piperidin-1-yl)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 3-(3-fluorophenyl)-6-[(3-isopropyl-4,5-dihydro-5-isoxazolyl)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: 15.34083
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.47666302
• LogD (pH = 7.4): 2.2550948
• Log P: 3.1411383
• 摩尔折射率: 138.8199 cm^3
• 极化性: 52.542694 Å^3
• 极化表面积: 65.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.66
• LOG S: -3.91
• 极化表面积: 67.14 Å^2
• 可自由旋转的化学键: 5