N5-(cyclohexylmethyl)-N3-(2-hydroxy-2-phenylethyl)-N3-methyl-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 486979
• Molecular Formular: C26H35N3O4
• Molecular Mass: 453.5738
• Monoisotopic Mass: 453.26275662
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCC1CCCCC1)C(=O)N(CC(c1ccccc1)O)C
• Canonical SMILES: CN(C(=O)c1cn(cc(c1=O)C(=O)NCC1CCCCC1)C(C)C)CC(c1ccccc1)O
• InChI: InChI=1S/C26H35N3O4/c1-18(2)29-15-21(25(32)27-14-19-10-6-4-7-11-19)24(31)22(16-29)26(33)28(3)17-23(30)20-12-8-5-9-13-20/h5,8-9,12-13,15-16,18-19,23,30H,4,6-7,10-11,14,17H2,1-3H3,(H,27,32)
• InChIKey: SHWQCIMJYGWMEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N5-(cyclohexylmethyl)-N3-(2-hydroxy-2-phenylethyl)-N3-methyl-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N5-(cyclohexylmethyl)-N3-(2-hydroxy-2-phenylethyl)-1-isopropyl-N3-methyl-4-oxopyridine-3,5-dicarboxamide
• Synonyms: N'-(cyclohexylmethyl)-N-(2-hydroxy-2-phenylethyl)-1-isopropyl-N-methyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.066323
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.8702326
• LogD (pH = 7.4): 2.870233
• Log P: 2.870233
• Molar Refractivity: 128.8817 cm^3
• Polarizability: 49.463974 Å^3
• Polar Surface Area: 89.95 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: 1.78
• LOG S: -6.48
• Polar Surface Area: 91.64 Å^2
• Rotatable Bonds: 7