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

• ChemBase ID: 521247
• Molecular Formular: C25H30N4O
• Molecular Mass: 402.5319
• Monoisotopic Mass: 402.2419616
• SMILES: n1(nccc1)c1ccc(CN2CC(CNC(=O)CCc3ccccc3)CCC2)cc1
• Canonical SMILES: O=C(CCc1ccccc1)NCC1CCCN(C1)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C25H30N4O/c30-25(14-11-21-6-2-1-3-7-21)26-18-23-8-4-16-28(20-23)19-22-9-12-24(13-10-22)29-17-5-15-27-29/h1-3,5-7,9-10,12-13,15,17,23H,4,8,11,14,16,18-20H2,(H,26,30)
• InChIKey: OAVFQBUNNXJICK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.064613
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.639967
• LogD (pH = 7.4): 2.2588842
• Log P: 3.8115513
• Molar Refractivity: 121.8301 cm^3
• Polarizability: 47.4591 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.54
• LOG S: -5.31
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 8