N-phenyl-1-[(3-phenyl-1H-pyrazol-4-yl)methyl]piperidin-3-amine

• ChemBase ID: 637250
• Molecular Formular: C21H24N4
• Molecular Mass: 332.44206
• Monoisotopic Mass: 332.20009679
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN1CC(Nc2ccccc2)CCC1
• Canonical SMILES: c1ccc(cc1)NC1CCCN(C1)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C21H24N4/c1-3-8-17(9-4-1)21-18(14-22-24-21)15-25-13-7-12-20(16-25)23-19-10-5-2-6-11-19/h1-6,8-11,14,20,23H,7,12-13,15-16H2,(H,22,24)
• InChIKey: UKKIWYLMHUAJLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-phenyl-1-[(3-phenyl-1H-pyrazol-4-yl)methyl]piperidin-3-amine
• IUPAC Traditional name: N-phenyl-1-[(3-phenyl-1H-pyrazol-4-yl)methyl]piperidin-3-amine
• Synonyms: N-phenyl-1-[(3-phenyl-1H-pyrazol-4-yl)methyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.475449
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.83018893
• LogD (pH = 7.4): 2.457003
• Log P: 3.9919658
• Molar Refractivity: 104.5463 cm^3
• Polarizability: 40.762722 Å^3
• Polar Surface Area: 43.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 4.08
• LOG S: -3.81
• Polar Surface Area: 43.95 Å^2
• Rotatable Bonds: 5