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

• ChemBase ID: 611632
• Molecular Formular: C20H30N4O
• Molecular Mass: 342.4784
• Monoisotopic Mass: 342.2419616
• SMILES: c1(n(cnn1)C)CC1CCN(Cc2cc(ccc2OC)C(C)C)CC1
• Canonical SMILES: COc1ccc(cc1CN1CCC(CC1)Cc1nncn1C)C(C)C
• InChI: InChI=1S/C20H30N4O/c1-15(2)17-5-6-19(25-4)18(12-17)13-24-9-7-16(8-10-24)11-20-22-21-14-23(20)3/h5-6,12,14-16H,7-11,13H2,1-4H3
• InChIKey: RJCLQRSRPWBVBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-methoxy-5-(propan-2-yl)phenyl]methyl}-4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidine
• IUPAC Traditional name: 1-[(5-isopropyl-2-methoxyphenyl)methyl]-4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidine
• Synonyms: 1-(5-isopropyl-2-methoxybenzyl)-4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.12126151
• LogD (pH = 7.4): 1.6358484
• Log P: 2.7281032
• Molar Refractivity: 104.1344 cm^3
• Polarizability: 39.19141 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.45
• LOG S: -2.78
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 6