N-(4-methoxy-2-methylphenyl)-3-{1-[(3-phenyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}propanamide

• ChemBase ID: 737428
• Molecular Formular: C26H32N4O2
• Molecular Mass: 432.55788
• Monoisotopic Mass: 432.25252628
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN1CC(CCC(=O)Nc2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C26H32N4O2/c1-19-15-23(32-2)11-12-24(19)28-25(31)13-10-20-7-6-14-30(17-20)18-22-16-27-29-26(22)21-8-4-3-5-9-21/h3-5,8-9,11-12,15-16,20H,6-7,10,13-14,17-18H2,1-2H3,(H,27,29)(H,28,31)
• InChIKey: LOAANVXDJJHHIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-methoxy-2-methylphenyl)-3-{1-[(3-phenyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}propanamide
• IUPAC Traditional name: N-(4-methoxy-2-methylphenyl)-3-{1-[(3-phenyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}propanamide
• Synonyms: N-(4-methoxy-2-methylphenyl)-3-{1-[(3-phenyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.35915
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6375418
• LogD (pH = 7.4): 3.242093
• Log P: 4.826189
• Molar Refractivity: 130.315 cm^3
• Polarizability: 50.55815 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.98
• LOG S: -5.15
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 7