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

• ChemBase ID: 631264
• Molecular Formular: C20H22FN3O2
• Molecular Mass: 355.4059832
• Monoisotopic Mass: 355.16960518
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)CCC(=O)c1ccc(cc1)F
• Canonical SMILES: O=C(NCc1c(C)ncc2c1CCNC2)CCC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C20H22FN3O2/c1-13-18(17-8-9-22-10-15(17)11-23-13)12-24-20(26)7-6-19(25)14-2-4-16(21)5-3-14/h2-5,11,22H,6-10,12H2,1H3,(H,24,26)
• InChIKey: WXXUKZGICTWRAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-fluorophenyl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-4-oxobutanamide
• IUPAC Traditional name: 4-(4-fluorophenyl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-4-oxobutanamide
• Synonyms: 4-(4-fluorophenyl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-4-oxobutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.45281
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8772508
• LogD (pH = 7.4): -0.34501347
• Log P: 1.1515996
• Molar Refractivity: 97.8942 cm^3
• Polarizability: 37.159138 Å^3
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.63
• LOG S: -1.03
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 6