1-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-2-(5-phenyl-2H-1,2,3,4-tetrazol-2-yl)ethan-1-one

• ChemBase ID: 733751
• Molecular Formular: C19H23N7O
• Molecular Mass: 365.43222
• Monoisotopic Mass: 365.19640839
• SMILES: n1(nc(nn1)c1ccccc1)CC(=O)N1CC(c2n(ccn2)CC)CCC1
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)C(=O)Cn1nnc(n1)c1ccccc1
• InChI: InChI=1S/C19H23N7O/c1-2-24-12-10-20-19(24)16-9-6-11-25(13-16)17(27)14-26-22-18(21-23-26)15-7-4-3-5-8-15/h3-5,7-8,10,12,16H,2,6,9,11,13-14H2,1H3
• InChIKey: XOQMUWMBXBJYDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-2-(5-phenyl-2H-1,2,3,4-tetrazol-2-yl)ethan-1-one
• IUPAC Traditional name: 1-[3-(1-ethylimidazol-2-yl)piperidin-1-yl]-2-(5-phenyl-1,2,3,4-tetrazol-2-yl)ethanone
• Synonyms: 3-(1-ethyl-1H-imidazol-2-yl)-1-[(5-phenyl-2H-tetrazol-2-yl)acetyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.6913038
• LogD (pH = 7.4): 2.3634253
• Log P: 2.3930764
• Molar Refractivity: 125.0194 cm^3
• Polarizability: 39.045216 Å^3
• Polar Surface Area: 81.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.77
• LOG S: -3.38
• Polar Surface Area: 81.73 Å^2
• Rotatable Bonds: 5