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

• ChemBase ID: 376988
• Molecular Formular: C19H24N6O2
• Molecular Mass: 368.43286
• Monoisotopic Mass: 368.19607404
• SMILES: c1(c2n(Cc3c(c(OC)ccc3)OC)ccn2)nnn(c1)C1CCNCC1
• Canonical SMILES: COc1c(OC)cccc1Cn1ccnc1c1nnn(c1)C1CCNCC1
• InChI: InChI=1S/C19H24N6O2/c1-26-17-5-3-4-14(18(17)27-2)12-24-11-10-21-19(24)16-13-25(23-22-16)15-6-8-20-9-7-15/h3-5,10-11,13,15,20H,6-9,12H2,1-2H3
• InChIKey: BUPLKOHYZZKTDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-{1-[(2,3-dimethoxyphenyl)methyl]-1H-imidazol-2-yl}-1H-1,2,3-triazol-1-yl)piperidine
• IUPAC Traditional name: 4-(4-{1-[(2,3-dimethoxyphenyl)methyl]imidazol-2-yl}-1,2,3-triazol-1-yl)piperidine
• Synonyms: 4-{4-[1-(2,3-dimethoxybenzyl)-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): -1.6956397
• LogD (pH = 7.4): -1.0202863
• Log P: 1.5889454
• Molar Refractivity: 123.5949 cm^3
• Polarizability: 39.678112 Å^3
• Polar Surface Area: 79.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.61
• LOG S: -1.4
• Polar Surface Area: 79.02 Å^2
• Rotatable Bonds: 6