N-{[2-(1H-imidazol-1-yl)phenyl]methyl}-1-(pyridin-2-ylmethyl)piperidin-4-amine

• ChemBase ID: 595504
• Molecular Formular: C21H25N5
• Molecular Mass: 347.4567
• Monoisotopic Mass: 347.21099583
• SMILES: n1(c2c(CNC3CCN(Cc4ncccc4)CC3)cccc2)cncc1
• Canonical SMILES: c1ccc(nc1)CN1CCC(CC1)NCc1ccccc1n1ccnc1
• InChI: InChI=1S/C21H25N5/c1-2-7-21(26-14-11-22-17-26)18(5-1)15-24-19-8-12-25(13-9-19)16-20-6-3-4-10-23-20/h1-7,10-11,14,17,19,24H,8-9,12-13,15-16H2
• InChIKey: YJQFQICJKAXIHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(1H-imidazol-1-yl)phenyl]methyl}-1-(pyridin-2-ylmethyl)piperidin-4-amine
• IUPAC Traditional name: N-{[2-(imidazol-1-yl)phenyl]methyl}-1-(pyridin-2-ylmethyl)piperidin-4-amine
• Synonyms: N-[2-(1H-imidazol-1-yl)benzyl]-1-(pyridin-2-ylmethyl)piperidin-4-amine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 1.6
• LOG S: -0.79
• Polar Surface Area: 45.98 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1

JChem

• Molar Refractivity: 114.639 cm^3
• Polarizability: 41.372036 Å^3
• Polar Surface Area: 45.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.4132473
• LogD (pH = 7.4): -0.70618796
• Log P: 1.9098378