5-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1-cyclopentyl-N-methyl-N-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 752003
• Molecular Formular: C27H35ClN4O3
• Molecular Mass: 499.0448
• Monoisotopic Mass: 498.23976868
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)N(CC(C)C)C)C(=O)N1CCN(c2cc(Cl)ccc2)CC1
• Canonical SMILES: CC(CN(C(=O)c1cn(cc(c1=O)C(=O)N1CCN(CC1)c1cccc(c1)Cl)C1CCCC1)C)C
• InChI: InChI=1S/C27H35ClN4O3/c1-19(2)16-29(3)26(34)23-17-32(21-8-4-5-9-21)18-24(25(23)33)27(35)31-13-11-30(12-14-31)22-10-6-7-20(28)15-22/h6-7,10,15,17-19,21H,4-5,8-9,11-14,16H2,1-3H3
• InChIKey: BRJIAEXUSXDEHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1-cyclopentyl-N-methyl-N-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 5-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1-cyclopentyl-N-methyl-N-(2-methylpropyl)-4-oxopyridine-3-carboxamide
• Synonyms: 5-{[4-(3-chlorophenyl)-1-piperazinyl]carbonyl}-1-cyclopentyl-N-isobutyl-N-methyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.053344
• LogD (pH = 7.4): 4.053394
• Log P: 4.0533943
• Molar Refractivity: 139.8017 cm^3
• Polarizability: 52.978832 Å^3
• Polar Surface Area: 64.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.1
• LOG S: -6.31
• Polar Surface Area: 65.86 Å^2
• Rotatable Bonds: 5