1-cyclopentyl-N-(3-methylbutyl)-5-[4-(6-methylpyridin-2-yl)piperazine-1-carbonyl]-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 666748
• Molecular Formular: C27H37N5O3
• Molecular Mass: 479.61438
• Monoisotopic Mass: 479.28964007
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCCC(C)C)C(=O)N1CCN(c2nc(ccc2)C)CC1
• Canonical SMILES: CC(CCNC(=O)c1cn(cc(c1=O)C(=O)N1CCN(CC1)c1cccc(n1)C)C1CCCC1)C
• InChI: InChI=1S/C27H37N5O3/c1-19(2)11-12-28-26(34)22-17-32(21-8-4-5-9-21)18-23(25(22)33)27(35)31-15-13-30(14-16-31)24-10-6-7-20(3)29-24/h6-7,10,17-19,21H,4-5,8-9,11-16H2,1-3H3,(H,28,34)
• InChIKey: FHBWBGAUKDRJDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopentyl-N-(3-methylbutyl)-5-[4-(6-methylpyridin-2-yl)piperazine-1-carbonyl]-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 1-cyclopentyl-N-(3-methylbutyl)-5-[4-(6-methylpyridin-2-yl)piperazine-1-carbonyl]-4-oxopyridine-3-carboxamide
• Synonyms: 1-cyclopentyl-N-(3-methylbutyl)-5-{[4-(6-methyl-2-pyridinyl)-1-piperazinyl]carbonyl}-4-oxo-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.357719
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.5899512
• LogD (pH = 7.4): 2.8949804
• Log P: 3.1004438
• Molar Refractivity: 137.5263 cm^3
• Polarizability: 51.972958 Å^3
• Polar Surface Area: 85.85 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.77
• LOG S: -7.75
• Polar Surface Area: 87.54 Å^2
• Rotatable Bonds: 6