4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-(1-phenyl-1H-1,2,3-triazole-4-carbonyl)piperidine

• ChemBase ID: 342621
• Molecular Formular: C20H24N6O2
• Molecular Mass: 380.44356
• Monoisotopic Mass: 380.19607404
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)N1CCC(c2n(ccn2)CCOC)CC1
• Canonical SMILES: COCCn1ccnc1C1CCN(CC1)C(=O)c1nnn(c1)c1ccccc1
• InChI: InChI=1S/C20H24N6O2/c1-28-14-13-24-12-9-21-19(24)16-7-10-25(11-8-16)20(27)18-15-26(23-22-18)17-5-3-2-4-6-17/h2-6,9,12,15-16H,7-8,10-11,13-14H2,1H3
• InChIKey: QSLRXWZSBOEOMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.1406143
• LogD (pH = 7.4): 1.7835293
• Log P: 1.8130287
• Molar Refractivity: 106.4084 cm^3
• Polarizability: 40.401913 Å^3
• Polar Surface Area: 78.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.17
• LOG S: -3.43
• Polar Surface Area: 78.07 Å^2
• Rotatable Bonds: 6