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

• ChemBase ID: 647749
• Molecular Formular: C20H24N6O2
• Molecular Mass: 380.44356
• Monoisotopic Mass: 380.19607404
• SMILES: c1(C2CN(C(=O)c3cc(n4cnnc4)ccc3)CCC2)n(ccn1)CCOC
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)C(=O)c1cccc(c1)n1cnnc1
• InChI: InChI=1S/C20H24N6O2/c1-28-11-10-24-9-7-21-19(24)17-5-3-8-25(13-17)20(27)16-4-2-6-18(12-16)26-14-22-23-15-26/h2,4,6-7,9,12,14-15,17H,3,5,8,10-11,13H2,1H3
• InChIKey: XCVQISSIWWWMNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.022117667
• LogD (pH = 7.4): 0.6530335
• Log P: 0.680856
• Molar Refractivity: 118.0723 cm^3
• Polarizability: 40.39779 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: -0.26
• LOG S: -3.06
• Polar Surface Area: 78.07 Å^2
• Rotatable Bonds: 6