3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]piperidine

• ChemBase ID: 500607
• Molecular Formular: C20H24N6O2
• Molecular Mass: 380.44356
• Monoisotopic Mass: 380.19607404
• SMILES: C(=O)(N1CC(c2n(ccn2)CCOC)CCC1)c1c(c2nc[nH]n2)cccc1
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)C(=O)c1ccccc1c1n[nH]cn1
• InChI: InChI=1S/C20H24N6O2/c1-28-12-11-25-10-8-21-19(25)15-5-4-9-26(13-15)20(27)17-7-3-2-6-16(17)18-22-14-23-24-18/h2-3,6-8,10,14-15H,4-5,9,11-13H2,1H3,(H,22,23,24)
• InChIKey: HJYBFNRXLWDCMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.824958
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.053692
• LogD (pH = 7.4): 1.7003158
• Log P: 1.744475
• Molar Refractivity: 118.1803 cm^3
• Polarizability: 40.397625 Å^3
• Polar Surface Area: 88.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.42
• LOG S: -2.92
• Polar Surface Area: 88.93 Å^2
• Rotatable Bonds: 6