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

• ChemBase ID: 533184
• Molecular Formular: C27H36N4O4
• Molecular Mass: 480.59914
• Monoisotopic Mass: 480.27365565
• SMILES: c1(c(=O)c(C(=O)NC2CCCC2)cn(c1)CC(C)C)C(=O)N1CCN(c2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C(=O)c1cn(CC(C)C)cc(c1=O)C(=O)NC1CCCC1
• InChI: InChI=1S/C27H36N4O4/c1-19(2)16-29-17-21(26(33)28-20-8-4-5-9-20)25(32)22(18-29)27(34)31-14-12-30(13-15-31)23-10-6-7-11-24(23)35-3/h6-7,10-11,17-20H,4-5,8-9,12-16H2,1-3H3,(H,28,33)
• InChIKey: CBXZELVXAMZBDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.224679
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.067773
• LogD (pH = 7.4): 3.0679994
• Log P: 3.0680022
• Molar Refractivity: 136.5634 cm^3
• Polarizability: 51.786507 Å^3
• Polar Surface Area: 82.19 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: 1.31
• LOG S: -6.34
• Polar Surface Area: 83.88 Å^2
• Rotatable Bonds: 5