4-{4-[1-(3,5-dimethoxyphenyl)-1H-imidazol-2-yl]-1H-1,2,3-triazol-1-yl}piperidine

• ChemBase ID: 661504
• Molecular Formular: C18H22N6O2
• Molecular Mass: 354.40628
• Monoisotopic Mass: 354.18042397
• SMILES: c1(c2n(c3cc(cc(c3)OC)OC)ccn2)nnn(c1)C1CCNCC1
• Canonical SMILES: COc1cc(OC)cc(c1)n1ccnc1c1nnn(c1)C1CCNCC1
• InChI: InChI=1S/C18H22N6O2/c1-25-15-9-14(10-16(11-15)26-2)23-8-7-20-18(23)17-12-24(22-21-17)13-3-5-19-6-4-13/h7-13,19H,3-6H2,1-2H3
• InChIKey: GVBIOPQHQATDGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[1-(3,5-dimethoxyphenyl)-1H-imidazol-2-yl]-1H-1,2,3-triazol-1-yl}piperidine
• IUPAC Traditional name: 4-{4-[1-(3,5-dimethoxyphenyl)imidazol-2-yl]-1,2,3-triazol-1-yl}piperidine
• Synonyms: 4-{4-[1-(3,5-dimethoxyphenyl)-1H-imidazol-2-yl]-1H-1,2,3-triazol-1-yl}piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.7341204
• LogD (pH = 7.4): -1.0864006
• Log P: 1.5224308
• Molar Refractivity: 129.0792 cm^3
• Polarizability: 38.590576 Å^3
• Polar Surface Area: 79.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.73
• LOG S: -2.25
• Polar Surface Area: 79.02 Å^2
• Rotatable Bonds: 5