N-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-1-[4-(1H-pyrazol-1-yl)phenyl]piperidin-4-amine

• ChemBase ID: 752806
• Molecular Formular: C21H28N6O
• Molecular Mass: 380.48662
• Monoisotopic Mass: 380.23245955
• SMILES: n1(nccc1)c1ccc(N2CCC(NCc3n(cnc3)CCOC)CC2)cc1
• Canonical SMILES: COCCn1cncc1CNC1CCN(CC1)c1ccc(cc1)n1cccn1
• InChI: InChI=1S/C21H28N6O/c1-28-14-13-26-17-22-15-21(26)16-23-18-7-11-25(12-8-18)19-3-5-20(6-4-19)27-10-2-9-24-27/h2-6,9-10,15,17-18,23H,7-8,11-14,16H2,1H3
• InChIKey: XPYUNKOARWWXKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-1-[4-(1H-pyrazol-1-yl)phenyl]piperidin-4-amine
• IUPAC Traditional name: N-{[3-(2-methoxyethyl)imidazol-4-yl]methyl}-1-[4-(pyrazol-1-yl)phenyl]piperidin-4-amine
• Synonyms: N-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-1-[4-(1H-pyrazol-1-yl)phenyl]-4-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6467879
• LogD (pH = 7.4): 0.10258037
• Log P: 1.5135711
• Molar Refractivity: 112.3898 cm^3
• Polarizability: 42.930336 Å^3
• Polar Surface Area: 60.14 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: 1.62
• LOG S: -2.35
• Polar Surface Area: 60.14 Å^2
• Rotatable Bonds: 8