N3-cyclopentyl-N5-methyl-4-oxo-1-(3-phenylpropyl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 356103
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: c1(c(=O)c(cn(c1)CCCc1ccccc1)C(=O)NC)C(=O)NC1CCCC1
• Canonical SMILES: CNC(=O)c1cn(CCCc2ccccc2)cc(c1=O)C(=O)NC1CCCC1
• InChI: InChI=1S/C22H27N3O3/c1-23-21(27)18-14-25(13-7-10-16-8-3-2-4-9-16)15-19(20(18)26)22(28)24-17-11-5-6-12-17/h2-4,8-9,14-15,17H,5-7,10-13H2,1H3,(H,23,27)(H,24,28)
• InChIKey: AZXOOIPXOGLCLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-cyclopentyl-N5-methyl-4-oxo-1-(3-phenylpropyl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-cyclopentyl-N5-methyl-4-oxo-1-(3-phenylpropyl)pyridine-3,5-dicarboxamide
• Synonyms: N-cyclopentyl-N'-methyl-4-oxo-1-(3-phenylpropyl)-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.022178
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.477157
• LogD (pH = 7.4): 2.4771576
• Log P: 2.4771576
• Molar Refractivity: 108.8793 cm^3
• Polarizability: 41.405125 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.27
• LOG S: -6.42
• Polar Surface Area: 80.2 Å^2
• Rotatable Bonds: 7