N3-ethyl-1-(2-methylpropyl)-4-oxo-N5-[2-(4-phenylpiperidin-1-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 546805
• Molecular Formular: C26H36N4O3
• Molecular Mass: 452.58904
• Monoisotopic Mass: 452.27874103
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCC)C(=O)NCCN1CCC(CC1)c1ccccc1
• Canonical SMILES: CCNC(=O)c1cn(CC(C)C)cc(c1=O)C(=O)NCCN1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C26H36N4O3/c1-4-27-25(32)22-17-30(16-19(2)3)18-23(24(22)31)26(33)28-12-15-29-13-10-21(11-14-29)20-8-6-5-7-9-20/h5-9,17-19,21H,4,10-16H2,1-3H3,(H,27,32)(H,28,33)
• InChIKey: OCKUVSURQWFWFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-ethyl-1-(2-methylpropyl)-4-oxo-N5-[2-(4-phenylpiperidin-1-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-ethyl-1-(2-methylpropyl)-4-oxo-N5-[2-(4-phenylpiperidin-1-yl)ethyl]pyridine-3,5-dicarboxamide
• Synonyms: N-ethyl-1-isobutyl-4-oxo-N'-[2-(4-phenyl-1-piperidinyl)ethyl]-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.04815
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.43370813
• LogD (pH = 7.4): 2.120297
• Log P: 2.5556974
• Molar Refractivity: 131.795 cm^3
• Polarizability: 50.294518 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.34
• LOG S: -6.05
• Polar Surface Area: 83.44 Å^2
• Rotatable Bonds: 7