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

• ChemBase编号: 714084
• 分子式: C19H22FN3O
• 平均质量: 327.3958832
• 单一同位素质量: 327.17469056
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)CCc1c(F)cccc1
• Canonical SMILES: O=C(CCc1ccccc1F)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C19H22FN3O/c1-13-17(16-8-9-21-10-15(16)11-22-13)12-23-19(24)7-6-14-4-2-3-5-18(14)20/h2-5,11,21H,6-10,12H2,1H3,(H,23,24)
• InChIKey: NKKRICRPYAXEQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.79767
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1774442
• LogD (pH = 7.4): 0.3547932
• Log P: 1.8514063
• 摩尔折射率: 92.5067 cm^3
• 极化性: 35.249424 Å^3
• 极化表面积: 54.02 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: 2
• Log P: 1.07
• LOG S: -1.2
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 5