N3-butyl-1-(2-methoxyethyl)-4-oxo-N5-[(1-phenylcyclopentyl)methyl]-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 615135
• Molecular Formular: C26H35N3O4
• Molecular Mass: 453.5738
• Monoisotopic Mass: 453.26275662
• SMILES: c1(c(=O)c(cn(c1)CCOC)C(=O)NCCCC)C(=O)NCC1(c2ccccc2)CCCC1
• Canonical SMILES: COCCn1cc(C(=O)NCC2(CCCC2)c2ccccc2)c(=O)c(c1)C(=O)NCCCC
• InChI: InChI=1S/C26H35N3O4/c1-3-4-14-27-24(31)21-17-29(15-16-33-2)18-22(23(21)30)25(32)28-19-26(12-8-9-13-26)20-10-6-5-7-11-20/h5-7,10-11,17-18H,3-4,8-9,12-16,19H2,1-2H3,(H,27,31)(H,28,32)
• InChIKey: GXNXPTZGBNKYNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 49.539436 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true
• Acid pKa: 14.939286
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.1231952
• LogD (pH = 7.4): 3.1231956
• Log P: 3.1231956
• Molar Refractivity: 129.0517 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 89.43 Å^2
• Rotatable Bonds: 8
• H Acceptors: 4
• H Donor: 2
• Log P: 2.35
• LOG S: -6.43