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

• ChemBase ID: 816434
• Molecular Formular: C21H24N6O
• Molecular Mass: 376.45486
• Monoisotopic Mass: 376.20115942
• SMILES: C(=O)(c1c(n2ncnc2)cccc1)N1CC(c2n(CC3CC3)ccn2)CCC1
• Canonical SMILES: O=C(c1ccccc1n1cncn1)N1CCCC(C1)c1nccn1CC1CC1
• InChI: InChI=1S/C21H24N6O/c28-21(18-5-1-2-6-19(18)27-15-22-14-24-27)26-10-3-4-17(13-26)20-23-9-11-25(20)12-16-7-8-16/h1-2,5-6,9,11,14-17H,3-4,7-8,10,12-13H2
• InChIKey: YYHXJTUVJHMICU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4382612
• LogD (pH = 7.4): 2.0762103
• Log P: 2.1049948
• Molar Refractivity: 108.342 cm^3
• Polarizability: 40.802612 Å^3
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.63
• LOG S: -2.48
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 5