1-({2-[2-(1H-imidazol-1-yl)ethoxy]phenyl}methyl)-4-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine

• ChemBase ID: 380472
• Molecular Formular: C20H26N6O
• Molecular Mass: 366.46004
• Monoisotopic Mass: 366.21680948
• SMILES: n1c([nH]nc1C)C1CCN(Cc2c(OCCn3cncc3)cccc2)CC1
• Canonical SMILES: Cc1n[nH]c(n1)C1CCN(CC1)Cc1ccccc1OCCn1cncc1
• InChI: InChI=1S/C20H26N6O/c1-16-22-20(24-23-16)17-6-9-25(10-7-17)14-18-4-2-3-5-19(18)27-13-12-26-11-8-21-15-26/h2-5,8,11,15,17H,6-7,9-10,12-14H2,1H3,(H,22,23,24)
• InChIKey: ISPLJPCBUBTBFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({2-[2-(1H-imidazol-1-yl)ethoxy]phenyl}methyl)-4-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine
• IUPAC Traditional name: 1-({2-[2-(imidazol-1-yl)ethoxy]phenyl}methyl)-4-(5-methyl-2H-1,2,4-triazol-3-yl)piperidine
• Synonyms: 1-{2-[2-(1H-imidazol-1-yl)ethoxy]benzyl}-4-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.645673
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1811949
• LogD (pH = 7.4): 1.1845212
• Log P: 2.1560397
• Molar Refractivity: 106.7272 cm^3
• Polarizability: 40.06258 Å^3
• Polar Surface Area: 71.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.04
• LOG S: -1.75
• Polar Surface Area: 71.86 Å^2
• Rotatable Bonds: 7