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

• ChemBase ID: 409060
• Molecular Formular: C26H32N4O2
• Molecular Mass: 432.55788
• Monoisotopic Mass: 432.25252628
• SMILES: n1(nccc1)c1ccc(CN2CC(CCC(=O)Nc3c(cc(cc3)OC)C)CCC2)cc1
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C26H32N4O2/c1-20-17-24(32-2)11-12-25(20)28-26(31)13-8-21-5-3-15-29(18-21)19-22-6-9-23(10-7-22)30-16-4-14-27-30/h4,6-7,9-12,14,16-17,21H,3,5,8,13,15,18-19H2,1-2H3,(H,28,31)
• InChIKey: MWUZHOTUUCSPPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.988185
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.325151
• LogD (pH = 7.4): 2.8673673
• Log P: 4.5747476
• Molar Refractivity: 130.2251 cm^3
• Polarizability: 49.864037 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: 4.13
• LOG S: -5.88
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7