4-(benzyloxy)-1-[1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carbonyl]piperidine

• ChemBase ID: 544426
• Molecular Formular: C24H28N4O2
• Molecular Mass: 404.50472
• Monoisotopic Mass: 404.22122616
• SMILES: c1(nnn(c1)CCCc1ccccc1)C(=O)N1CCC(CC1)OCc1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)CCCc1ccccc1)N1CCC(CC1)OCc1ccccc1
• InChI: InChI=1S/C24H28N4O2/c29-24(23-18-28(26-25-23)15-7-12-20-8-3-1-4-9-20)27-16-13-22(14-17-27)30-19-21-10-5-2-6-11-21/h1-6,8-11,18,22H,7,12-17,19H2
• InChIKey: CQQLZTALNGVPJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(benzyloxy)-1-[1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carbonyl]piperidine
• IUPAC Traditional name: 4-(benzyloxy)-1-[1-(3-phenylpropyl)-1,2,3-triazole-4-carbonyl]piperidine
• Synonyms: 4-(benzyloxy)-1-{[1-(3-phenylpropyl)-1H-1,2,3-triazol-4-yl]carbonyl}piperidine

CALCULATED PROPERTIES

JChem

• Polarizability: 44.66722 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.8474348
• LogD (pH = 7.4): 3.847435
• Log P: 3.847435
• Molar Refractivity: 128.8749 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 8
• H Acceptors: 5
• H Donor: 0
• Log P: 2.66
• LOG S: -5.81