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

• ChemBase ID: 473275
• Molecular Formular: C19H28N4
• Molecular Mass: 312.45242
• Monoisotopic Mass: 312.23139692
• SMILES: n1(c2c(CNC3CCN(CC3)CC(C)C)cccc2)cncc1
• Canonical SMILES: CC(CN1CCC(CC1)NCc1ccccc1n1cncc1)C
• InChI: InChI=1S/C19H28N4/c1-16(2)14-22-10-7-18(8-11-22)21-13-17-5-3-4-6-19(17)23-12-9-20-15-23/h3-6,9,12,15-16,18,21H,7-8,10-11,13-14H2,1-2H3
• InChIKey: ZEFSLJDLVWNWNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.5291865
• LogD (pH = 7.4): -0.8672813
• Log P: 2.5658684
• Molar Refractivity: 106.4497 cm^3
• Polarizability: 38.21395 Å^3
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.29
• LOG S: -3.28
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 6