N-methyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-3-(piperidin-3-yl)benzamide

• ChemBase ID: 493933
• Molecular Formular: C23H26N4O
• Molecular Mass: 374.47874
• Monoisotopic Mass: 374.21066147
• SMILES: n1c(cc([nH]1)CN(C(=O)c1cc(C2CNCCC2)ccc1)C)c1ccccc1
• Canonical SMILES: O=C(N(Cc1[nH]nc(c1)c1ccccc1)C)c1cccc(c1)C1CCCNC1
• InChI: InChI=1S/C23H26N4O/c1-27(16-21-14-22(26-25-21)17-7-3-2-4-8-17)23(28)19-10-5-9-18(13-19)20-11-6-12-24-15-20/h2-5,7-10,13-14,20,24H,6,11-12,15-16H2,1H3,(H,25,26)
• InChIKey: HKFVAJADFANLII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-3-(piperidin-3-yl)benzamide
• IUPAC Traditional name: N-methyl-N-[(5-phenyl-2H-pyrazol-3-yl)methyl]-3-(piperidin-3-yl)benzamide
• Synonyms: N-methyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-3-piperidin-3-ylbenzamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -4.11
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 2
• Log P: 2.55

JChem

• Molar Refractivity: 113.2155 cm^3
• Polarizability: 44.15975 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.114576
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.2198029
• LogD (pH = 7.4): 0.96334314
• Log P: 3.4359908