3-(benzyloxy)-1-(1-cycloheptyl-1H-1,2,3-triazole-4-carbonyl)piperidine

• ChemBase ID: 864609
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: c1(nnn(c1)C1CCCCCC1)C(=O)N1CC(OCc2ccccc2)CCC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCCCCC1)N1CCCC(C1)OCc1ccccc1
• InChI: InChI=1S/C22H30N4O2/c27-22(21-16-26(24-23-21)19-11-6-1-2-7-12-19)25-14-8-13-20(15-25)28-17-18-9-4-3-5-10-18/h3-5,9-10,16,19-20H,1-2,6-8,11-15,17H2
• InChIKey: OKVVYIHZNDDZAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.090974
• LogD (pH = 7.4): 4.0909743
• Log P: 4.0909743
• Molar Refractivity: 120.3007 cm^3
• Polarizability: 41.78978 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.71
• LOG S: -5.56
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 5