1-({2-[3-(1H-imidazol-1-yl)propoxy]phenyl}methyl)-4-(4H-1,2,4-triazol-3-yl)piperidine

• ChemBase ID: 361401
• Molecular Formular: C20H26N6O
• Molecular Mass: 366.46004
• Monoisotopic Mass: 366.21680948
• SMILES: c1(nnc[nH]1)C1CCN(Cc2c(OCCCn3cncc3)cccc2)CC1
• Canonical SMILES: c1ccc(c(c1)CN1CCC(CC1)c1nnc[nH]1)OCCCn1cncc1
• InChI: InChI=1S/C20H26N6O/c1-2-5-19(27-13-3-9-26-12-8-21-16-26)18(4-1)14-25-10-6-17(7-11-25)20-22-15-23-24-20/h1-2,4-5,8,12,15-17H,3,6-7,9-11,13-14H2,(H,22,23,24)
• InChIKey: QMRHNWGRVQBVRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({2-[3-(1H-imidazol-1-yl)propoxy]phenyl}methyl)-4-(4H-1,2,4-triazol-3-yl)piperidine
• IUPAC Traditional name: 1-({2-[3-(imidazol-1-yl)propoxy]phenyl}methyl)-4-(4H-1,2,4-triazol-3-yl)piperidine
• Synonyms: 1-{2-[3-(1H-imidazol-1-yl)propoxy]benzyl}-4-(4H-1,2,4-triazol-3-yl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.89539
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.2208374
• LogD (pH = 7.4): -0.0013424723
• Log P: 1.0377032
• Molar Refractivity: 107.2777 cm^3
• Polarizability: 40.152454 Å^3
• Polar Surface Area: 71.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.11
• LOG S: -1.81
• Polar Surface Area: 71.86 Å^2
• Rotatable Bonds: 8