1-(cyclohexylmethyl)-N3-ethyl-4-oxo-N5-[phenyl(pyridin-4-yl)methyl]-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 844094
• Molecular Formular: C28H32N4O3
• Molecular Mass: 472.57868
• Monoisotopic Mass: 472.2474409
• SMILES: c1(c(=O)c(cn(c1)CC1CCCCC1)C(=O)NCC)C(=O)NC(c1ccncc1)c1ccccc1
• Canonical SMILES: CCNC(=O)c1cn(CC2CCCCC2)cc(c1=O)C(=O)NC(c1ccncc1)c1ccccc1
• InChI: InChI=1S/C28H32N4O3/c1-2-30-27(34)23-18-32(17-20-9-5-3-6-10-20)19-24(26(23)33)28(35)31-25(21-11-7-4-8-12-21)22-13-15-29-16-14-22/h4,7-8,11-16,18-20,25H,2-3,5-6,9-10,17H2,1H3,(H,30,34)(H,31,35)
• InChIKey: ZFOQKHOTRJFVNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclohexylmethyl)-N3-ethyl-4-oxo-N5-[phenyl(pyridin-4-yl)methyl]-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: 1-(cyclohexylmethyl)-N3-ethyl-4-oxo-N5-[phenyl(pyridin-4-yl)methyl]pyridine-3,5-dicarboxamide
• Synonyms: 1-(cyclohexylmethyl)-N-ethyl-4-oxo-N'-[phenyl(4-pyridinyl)methyl]-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.850508
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.320603
• LogD (pH = 7.4): 3.4253209
• Log P: 3.4268847
• Molar Refractivity: 135.7296 cm^3
• Polarizability: 52.007534 Å^3
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.32
• LOG S: -7.08
• Polar Surface Area: 93.09 Å^2
• Rotatable Bonds: 7