N-{1-[1-(quinoline-6-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}cyclopentanecarboxamide

• ChemBase ID: 506039
• Molecular Formular: C24H27N5O2
• Molecular Mass: 417.50348
• Monoisotopic Mass: 417.21647513
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2cc3c(nccc3)cc2)CC1)NC(=O)C1CCCC1
• Canonical SMILES: O=C(C1CCCC1)Nc1ccnn1C1CCN(CC1)C(=O)c1ccc2c(c1)cccn2
• InChI: InChI=1S/C24H27N5O2/c30-23(17-4-1-2-5-17)27-22-9-13-26-29(22)20-10-14-28(15-11-20)24(31)19-7-8-21-18(16-19)6-3-12-25-21/h3,6-9,12-13,16-17,20H,1-2,4-5,10-11,14-15H2,(H,27,30)
• InChIKey: UAUCJNWILKHHET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(quinoline-6-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}cyclopentanecarboxamide
• IUPAC Traditional name: N-{2-[1-(quinoline-6-carbonyl)piperidin-4-yl]pyrazol-3-yl}cyclopentanecarboxamide
• Synonyms: N-{1-[1-(6-quinolinylcarbonyl)-4-piperidinyl]-1H-pyrazol-5-yl}cyclopentanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.441428
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6492229
• LogD (pH = 7.4): 2.662399
• Log P: 2.6625705
• Molar Refractivity: 129.993 cm^3
• Polarizability: 46.173393 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.82
• LOG S: -6.81
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 4