1-(1-cyclohexyl-1H-1,2,3-triazole-4-carbonyl)-3-(4-fluorophenoxymethyl)piperidine

• ChemBase ID: 314617
• Molecular Formular: C21H27FN4O2
• Molecular Mass: 386.4630832
• Monoisotopic Mass: 386.21180434
• SMILES: c1(nnn(c1)C1CCCCC1)C(=O)N1CC(COc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)OCC1CCCN(C1)C(=O)c1nnn(c1)C1CCCCC1
• InChI: InChI=1S/C21H27FN4O2/c22-17-8-10-19(11-9-17)28-15-16-5-4-12-25(13-16)21(27)20-14-26(24-23-20)18-6-2-1-3-7-18/h8-11,14,16,18H,1-7,12-13,15H2
• InChIKey: OVQHOCOGKLOJPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-cyclohexyl-1H-1,2,3-triazole-4-carbonyl)-3-(4-fluorophenoxymethyl)piperidine
• IUPAC Traditional name: 1-(1-cyclohexyl-1,2,3-triazole-4-carbonyl)-3-(4-fluorophenoxymethyl)piperidine
• Synonyms: 1-[(1-cyclohexyl-1H-1,2,3-triazol-4-yl)carbonyl]-3-[(4-fluorophenoxy)methyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.8004138
• LogD (pH = 7.4): 3.8004138
• Log P: 3.8004138
• Molar Refractivity: 115.7522 cm^3
• Polarizability: 39.635452 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: 3.26
• LOG S: -5.88
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 5