N-cyclopentyl-1-(3-methylbutyl)-4-oxo-5-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 819288
• Molecular Formular: C27H37N5O3
• Molecular Mass: 479.61438
• Monoisotopic Mass: 479.28964007
• SMILES: c1(c(=O)c(C(=O)NC2CCCC2)cn(c1)CCC(C)C)C(=O)N1CCN(Cc2ccncc2)CC1
• Canonical SMILES: CC(CCn1cc(C(=O)N2CCN(CC2)Cc2ccncc2)c(=O)c(c1)C(=O)NC1CCCC1)C
• InChI: InChI=1S/C27H37N5O3/c1-20(2)9-12-31-18-23(26(34)29-22-5-3-4-6-22)25(33)24(19-31)27(35)32-15-13-30(14-16-32)17-21-7-10-28-11-8-21/h7-8,10-11,18-20,22H,3-6,9,12-17H2,1-2H3,(H,29,34)
• InChIKey: BAPVEPQWMCLRBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-1-(3-methylbutyl)-4-oxo-5-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-cyclopentyl-1-(3-methylbutyl)-4-oxo-5-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]pyridine-3-carboxamide
• Synonyms: N-cyclopentyl-1-(3-methylbutyl)-4-oxo-5-{[4-(4-pyridinylmethyl)-1-piperazinyl]carbonyl}-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.281968
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.6961195
• LogD (pH = 7.4): 2.1958668
• Log P: 2.207969
• Molar Refractivity: 136.7354 cm^3
• Polarizability: 52.42786 Å^3
• Polar Surface Area: 85.85 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.43
• LOG S: -4.79
• Polar Surface Area: 87.54 Å^2
• Rotatable Bonds: 7