2-methoxy-N-[1-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]benzamide

• ChemBase ID: 761499
• Molecular Formular: C27H34N4O2
• Molecular Mass: 446.58446
• Monoisotopic Mass: 446.26817635
• SMILES: c1(n(ncc1)C1CCN(CC1)Cc1ccc(CC(C)C)cc1)NC(=O)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C(=O)Nc1ccnn1C1CCN(CC1)Cc1ccc(cc1)CC(C)C
• InChI: InChI=1S/C27H34N4O2/c1-20(2)18-21-8-10-22(11-9-21)19-30-16-13-23(14-17-30)31-26(12-15-28-31)29-27(32)24-6-4-5-7-25(24)33-3/h4-12,15,20,23H,13-14,16-19H2,1-3H3,(H,29,32)
• InChIKey: DRGOXHNDSUZNOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-N-[1-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]benzamide
• IUPAC Traditional name: 2-methoxy-N-[2-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-4-yl)pyrazol-3-yl]benzamide
• Synonyms: N-{1-[1-(4-isobutylbenzyl)-4-piperidinyl]-1H-pyrazol-5-yl}-2-methoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.291698
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8552514
• LogD (pH = 7.4): 3.566829
• Log P: 4.8654675
• Molar Refractivity: 145.0669 cm^3
• Polarizability: 50.92027 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 5.0
• LOG S: -6.36
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6