3-(4-fluoro-3-methylphenyl)-6-propyl-1-(pyridin-3-ylmethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 379199
• 分子式: C24H26FN3O
• 平均质量: 391.4811432
• 单一同位素质量: 391.20599069
• SMILES: n1(c(=O)c(cc2c1CCN(C2)CCC)c1cc(c(cc1)F)C)Cc1cnccc1
• Canonical SMILES: CCCN1CCc2c(C1)cc(c(=O)n2Cc1cccnc1)c1ccc(c(c1)C)F
• InChI: InChI=1S/C24H26FN3O/c1-3-10-27-11-8-23-20(16-27)13-21(19-6-7-22(25)17(2)12-19)24(29)28(23)15-18-5-4-9-26-14-18/h4-7,9,12-14H,3,8,10-11,15-16H2,1-2H3
• InChIKey: VXNYWRRBCIVRKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-fluoro-3-methylphenyl)-6-propyl-1-(pyridin-3-ylmethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 3-(4-fluoro-3-methylphenyl)-6-propyl-1-(pyridin-3-ylmethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 3-(4-fluoro-3-methylphenyl)-6-propyl-1-(3-pyridinylmethyl)-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): 0.67825705
• LogD (pH = 7.4): 2.5153465
• Log P: 3.3559163
• 摩尔折射率: 116.1304 cm^3
• 极化性: 43.39456 Å^3
• 极化表面积: 36.44 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: 3.9
• LOG S: -4.33
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3