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

• ChemBase编号: 401964
• 分子式: C26H29FN4O3
• 平均质量: 464.5318632
• 单一同位素质量: 464.22236903
• SMILES: n1(c(=O)c(cc2c1CCN(C(=O)c1c(nco1)C)C2)c1cc(F)ccc1)CCN1CCCCC1
• Canonical SMILES: Fc1cccc(c1)c1cc2CN(CCc2n(c1=O)CCN1CCCCC1)C(=O)c1ocnc1C
• InChI: InChI=1S/C26H29FN4O3/c1-18-24(34-17-28-18)26(33)30-11-8-23-20(16-30)15-22(19-6-5-7-21(27)14-19)25(32)31(23)13-12-29-9-3-2-4-10-29/h5-7,14-15,17H,2-4,8-13,16H2,1H3
• InChIKey: CJBHEGSMECOHQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-6-(4-methyl-1,3-oxazole-5-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-(4-methyl-1,3-oxazole-5-carbonyl)-1-[2-(piperidin-1-yl)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 3-(3-fluorophenyl)-6-[(4-methyl-1,3-oxazol-5-yl)carbonyl]-1-[2-(1-piperidinyl)ethyl]-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): -1.260237
• LogD (pH = 7.4): 0.51371974
• Log P: 1.399706
• 摩尔折射率: 129.6421 cm^3
• 极化性: 47.954567 Å^3
• 极化表面积: 69.89 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: 2.83
• LOG S: -4.15
• 极化表面积: 71.58 Å^2
• 可自由旋转的化学键: 5