1-({2-[2-(1H-imidazol-1-yl)ethoxy]phenyl}methyl)-4-(oxan-4-yl)piperazine

• ChemBase ID: 363343
• Molecular Formular: C21H30N4O2
• Molecular Mass: 370.4885
• Monoisotopic Mass: 370.23687622
• SMILES: N1(C2CCOCC2)CCN(Cc2c(OCCn3cncc3)cccc2)CC1
• Canonical SMILES: O1CCC(CC1)N1CCN(CC1)Cc1ccccc1OCCn1cncc1
• InChI: InChI=1S/C21H30N4O2/c1-2-4-21(27-16-13-24-8-7-22-18-24)19(3-1)17-23-9-11-25(12-10-23)20-5-14-26-15-6-20/h1-4,7-8,18,20H,5-6,9-17H2
• InChIKey: MGYORLCNMLHOLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({2-[2-(1H-imidazol-1-yl)ethoxy]phenyl}methyl)-4-(oxan-4-yl)piperazine
• IUPAC Traditional name: 1-({2-[2-(imidazol-1-yl)ethoxy]phenyl}methyl)-4-(oxan-4-yl)piperazine
• Synonyms: 1-{2-[2-(1H-imidazol-1-yl)ethoxy]benzyl}-4-(tetrahydro-2H-pyran-4-yl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.1612866
• LogD (pH = 7.4): -0.029719576
• Log P: 1.4722039
• Molar Refractivity: 107.53 cm^3
• Polarizability: 41.715984 Å^3
• Polar Surface Area: 42.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.26
• LOG S: -2.82
• Polar Surface Area: 42.76 Å^2
• Rotatable Bonds: 7