N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-1-(pyridin-2-ylmethyl)piperidin-3-amine

• ChemBase ID: 661804
• Molecular Formular: C21H25N5
• Molecular Mass: 347.4567
• Monoisotopic Mass: 347.21099583
• SMILES: n1(nccc1)c1cc(CNC2CN(Cc3ncccc3)CCC2)ccc1
• Canonical SMILES: C1CN(CC(C1)NCc1cccc(c1)n1cccn1)Cc1ccccn1
• InChI: InChI=1S/C21H25N5/c1-2-10-22-19(7-1)16-25-12-4-8-20(17-25)23-15-18-6-3-9-21(14-18)26-13-5-11-24-26/h1-3,5-7,9-11,13-14,20,23H,4,8,12,15-17H2
• InChIKey: AFQHFJXTHDCHCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-1-(pyridin-2-ylmethyl)piperidin-3-amine
• IUPAC Traditional name: N-{[3-(pyrazol-1-yl)phenyl]methyl}-1-(pyridin-2-ylmethyl)piperidin-3-amine
• Synonyms: N-[3-(1H-pyrazol-1-yl)benzyl]-1-(2-pyridinylmethyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6484848
• LogD (pH = 7.4): 0.4573751
• Log P: 2.6898947
• Molar Refractivity: 104.8315 cm^3
• Polarizability: 41.36203 Å^3
• Polar Surface Area: 45.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.76
• LOG S: -3.41
• Polar Surface Area: 45.98 Å^2
• Rotatable Bonds: 6