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

• ChemBase ID: 771734
• Molecular Formular: C26H38N4O2
• Molecular Mass: 438.60552
• Monoisotopic Mass: 438.29947648
• 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/C26H38N4O2/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/h11-12,15-16,20-21H,3-10,13-14,17-18H2,1-2H3,(H,27,29)(H,28,31)
• InChIKey: ABOIHPSOYKEEQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.572809
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.167123
• LogD (pH = 7.4): 3.9194126
• Log P: 5.0379853
• Molar Refractivity: 131.3445 cm^3
• Polarizability: 49.81934 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.52
• LOG S: -5.73
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 7