3-(4-fluorophenyl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]benzamide

• ChemBase编号: 567627
• 分子式: C23H22FN3O
• 平均质量: 375.4386832
• 单一同位素质量: 375.17469056
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)c1cc(c2ccc(cc2)F)ccc1
• Canonical SMILES: Fc1ccc(cc1)c1cccc(c1)C(=O)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C23H22FN3O/c1-15-22(21-9-10-25-12-19(21)13-26-15)14-27-23(28)18-4-2-3-17(11-18)16-5-7-20(24)8-6-16/h2-8,11,13,25H,9-10,12,14H2,1H3,(H,27,28)
• InChIKey: ZQFFXGNDPDHPNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-fluorophenyl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]benzamide
• IUPAC传统名: 3-(4-fluorophenyl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]benzamide
• 别名: 4'-fluoro-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-3-biphenylcarboxamide

理论计算性质

JChem

• Acid pKa: 15.006586
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.04505446
• LogD (pH = 7.4): 1.577297
• Log P: 3.0738976
• 摩尔折射率: 108.9905 cm^3
• 极化性: 42.2982 Å^3
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.79
• LOG S: -3.02
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 4