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

• ChemBase ID: 314636
• Molecular Formular: C20H24ClN3O
• Molecular Mass: 357.87706
• Monoisotopic Mass: 357.16079008
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)CCCc1ccc(Cl)cc1
• Canonical SMILES: O=C(NCc1c(C)ncc2c1CCNC2)CCCc1ccc(cc1)Cl
• InChI: InChI=1S/C20H24ClN3O/c1-14-19(18-9-10-22-11-16(18)12-23-14)13-24-20(25)4-2-3-15-5-7-17(21)8-6-15/h5-8,12,22H,2-4,9-11,13H2,1H3,(H,24,25)
• InChIKey: MQMRJKCESIVJBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.85423
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.27153277
• LogD (pH = 7.4): 1.2607046
• Log P: 2.7573178
• Molar Refractivity: 101.6961 cm^3
• Polarizability: 39.299164 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 2
• Log P: 2.12
• LOG S: -2.32