4-{4-[1-(3-phenoxypropyl)-1H-imidazol-2-yl]-1H-1,2,3-triazol-1-yl}piperidine

• ChemBase ID: 728969
• Molecular Formular: C19H24N6O
• Molecular Mass: 352.43346
• Monoisotopic Mass: 352.20115942
• SMILES: c1(nnn(c1)C1CCNCC1)c1n(ccn1)CCCOc1ccccc1
• Canonical SMILES: C(Cn1ccnc1c1nnn(c1)C1CCNCC1)COc1ccccc1
• InChI: InChI=1S/C19H24N6O/c1-2-5-17(6-3-1)26-14-4-12-24-13-11-21-19(24)18-15-25(23-22-18)16-7-9-20-10-8-16/h1-3,5-6,11,13,15-16,20H,4,7-10,12,14H2
• InChIKey: KHKUESFRXGJMLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[1-(3-phenoxypropyl)-1H-imidazol-2-yl]-1H-1,2,3-triazol-1-yl}piperidine
• IUPAC Traditional name: 4-{4-[1-(3-phenoxypropyl)imidazol-2-yl]-1,2,3-triazol-1-yl}piperidine
• Synonyms: 4-{4-[1-(3-phenoxypropyl)-1H-imidazol-2-yl]-1H-1,2,3-triazol-1-yl}piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4055239
• LogD (pH = 7.4): -0.72547865
• Log P: 1.8838242
• Molar Refractivity: 121.4735 cm^3
• Polarizability: 38.99739 Å^3
• Polar Surface Area: 69.79 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.34
• LOG S: -1.91
• Polar Surface Area: 69.79 Å^2
• Rotatable Bonds: 7