1-(cyclohexylmethyl)-N3,N3-dimethyl-N5-(naphthalen-1-ylmethyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 663660
• Molecular Formular: C27H31N3O3
• Molecular Mass: 445.55334
• Monoisotopic Mass: 445.23654187
• SMILES: c1(c(=O)c(cn(c1)CC1CCCCC1)C(=O)NCc1c2c(ccc1)cccc2)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1cn(CC2CCCCC2)cc(c1=O)C(=O)NCc1cccc2c1cccc2)C
• InChI: InChI=1S/C27H31N3O3/c1-29(2)27(33)24-18-30(16-19-9-4-3-5-10-19)17-23(25(24)31)26(32)28-15-21-13-8-12-20-11-6-7-14-22(20)21/h6-8,11-14,17-19H,3-5,9-10,15-16H2,1-2H3,(H,28,32)
• InChIKey: NVTPXWRAARRNJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclohexylmethyl)-N3,N3-dimethyl-N5-(naphthalen-1-ylmethyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: 1-(cyclohexylmethyl)-N3,N3-dimethyl-N5-(naphthalen-1-ylmethyl)-4-oxopyridine-3,5-dicarboxamide
• Synonyms: 1-(cyclohexylmethyl)-N,N-dimethyl-N'-(1-naphthylmethyl)-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.352932
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7166617
• LogD (pH = 7.4): 3.716662
• Log P: 3.716662
• Molar Refractivity: 130.202 cm^3
• Polarizability: 50.829723 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.81
• LOG S: -6.7
• Polar Surface Area: 71.41 Å^2
• Rotatable Bonds: 6