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

• ChemBase编号: 527566
• 分子式: C14H18F3N3O
• 平均质量: 301.3074296
• 单一同位素质量: 301.14019687
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)CCC(F)(F)F
• Canonical SMILES: O=C(NCc1c(C)ncc2c1CCNC2)CCC(F)(F)F
• InChI: InChI=1S/C14H18F3N3O/c1-9-12(8-20-13(21)2-4-14(15,16)17)11-3-5-18-6-10(11)7-19-9/h7,18H,2-6,8H2,1H3,(H,20,21)
• InChIKey: JWZSKXUPWSLZFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.784896
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.263785
• LogD (pH = 7.4): -0.73154557
• Log P: 0.765062
• 摩尔折射率: 72.9786 cm^3
• 极化性: 27.154335 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: 0.08
• LOG S: -1.48
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 5