N-(1-{1-[(6-chloroquinolin-2-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-3-methylbutanamide

• ChemBase ID: 530369
• Molecular Formular: C23H28ClN5O
• Molecular Mass: 425.95432
• Monoisotopic Mass: 425.19823822
• SMILES: c1(n(ncc1)C1CCN(Cc2nc3c(cc(cc3)Cl)cc2)CC1)NC(=O)CC(C)C
• Canonical SMILES: CC(CC(=O)Nc1ccnn1C1CCN(CC1)Cc1ccc2c(n1)ccc(c2)Cl)C
• InChI: InChI=1S/C23H28ClN5O/c1-16(2)13-23(30)27-22-7-10-25-29(22)20-8-11-28(12-9-20)15-19-5-3-17-14-18(24)4-6-21(17)26-19/h3-7,10,14,16,20H,8-9,11-13,15H2,1-2H3,(H,27,30)
• InChIKey: YGDWMDYKIXAZEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{1-[(6-chloroquinolin-2-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-3-methylbutanamide
• IUPAC Traditional name: N-(2-{1-[(6-chloroquinolin-2-yl)methyl]piperidin-4-yl}pyrazol-3-yl)-3-methylbutanamide
• Synonyms: N-(1-{1-[(6-chloro-2-quinolinyl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)-3-methylbutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.519818
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.684208
• LogD (pH = 7.4): 3.3527114
• Log P: 3.7546813
• Molar Refractivity: 131.1218 cm^3
• Polarizability: 47.376328 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.65
• LOG S: -6.29
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5