1-(butan-2-yl)-N3-ethyl-4-oxo-N5-[(1-phenylcyclohexyl)methyl]-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 393425
• Molecular Formular: C26H35N3O3
• Molecular Mass: 437.5744
• Monoisotopic Mass: 437.267842
• SMILES: c1(c(=O)c(cn(c1)C(CC)C)C(=O)NCC)C(=O)NCC1(c2ccccc2)CCCCC1
• Canonical SMILES: CCC(n1cc(C(=O)NCC2(CCCCC2)c2ccccc2)c(=O)c(c1)C(=O)NCC)C
• InChI: InChI=1S/C26H35N3O3/c1-4-19(3)29-16-21(24(31)27-5-2)23(30)22(17-29)25(32)28-18-26(14-10-7-11-15-26)20-12-8-6-9-13-20/h6,8-9,12-13,16-17,19H,4-5,7,10-11,14-15,18H2,1-3H3,(H,27,31)(H,28,32)
• InChIKey: LNBCFQTYCSALJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(butan-2-yl)-N3-ethyl-4-oxo-N5-[(1-phenylcyclohexyl)methyl]-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-ethyl-4-oxo-N5-[(1-phenylcyclohexyl)methyl]-1-(sec-butyl)pyridine-3,5-dicarboxamide
• Synonyms: 1-sec-butyl-N-ethyl-4-oxo-N'-[(1-phenylcyclohexyl)methyl]-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.0425625
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.9435537
• LogD (pH = 7.4): 3.9435542
• Log P: 3.9435542
• Molar Refractivity: 127.1756 cm^3
• Polarizability: 48.84309 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.43
• LOG S: -7.05
• Polar Surface Area: 80.2 Å^2
• Rotatable Bonds: 6