1-{[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine

• ChemBase ID: 451615
• Molecular Formular: C20H26N6O
• Molecular Mass: 366.46004
• Monoisotopic Mass: 366.21680948
• SMILES: c1(n(cnn1)C)C1CCN(Cc2cc(Cn3nccc3)c(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1Cn1cccn1)CN1CCC(CC1)c1nncn1C
• InChI: InChI=1S/C20H26N6O/c1-24-15-21-23-20(24)17-6-10-25(11-7-17)13-16-4-5-19(27-2)18(12-16)14-26-9-3-8-22-26/h3-5,8-9,12,15,17H,6-7,10-11,13-14H2,1-2H3
• InChIKey: AOSQABNOBIIVHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.3348885
• LogD (pH = 7.4): 0.43188667
• Log P: 1.4468257
• Molar Refractivity: 118.8845 cm^3
• Polarizability: 40.063637 Å^3
• Polar Surface Area: 61.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.89
• LOG S: -1.62
• Polar Surface Area: 61.0 Å^2
• Rotatable Bonds: 6