1-[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]-2-[3-(1H-1,2,3,4-tetrazol-1-yl)phenoxy]ethan-1-one

• ChemBase ID: 422541
• Molecular Formular: C18H21N7O2
• Molecular Mass: 367.40504
• Monoisotopic Mass: 367.17567295
• SMILES: n1(nnnc1)c1cc(OCC(=O)N2CCC(c3n(ccn3)C)CC2)ccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1C)COc1cccc(c1)n1cnnn1
• InChI: InChI=1S/C18H21N7O2/c1-23-10-7-19-18(23)14-5-8-24(9-6-14)17(26)12-27-16-4-2-3-15(11-16)25-13-20-21-22-25/h2-4,7,10-11,13-14H,5-6,8-9,12H2,1H3
• InChIKey: KAXMQDZTULYTSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]-2-[3-(1H-1,2,3,4-tetrazol-1-yl)phenoxy]ethan-1-one
• IUPAC Traditional name: 1-[4-(1-methylimidazol-2-yl)piperidin-1-yl]-2-[3-(1,2,3,4-tetrazol-1-yl)phenoxy]ethanone
• Synonyms: 4-(1-methyl-1H-imidazol-2-yl)-1-{[3-(1H-tetrazol-1-yl)phenoxy]acetyl}piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.58623
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.22652553
• LogD (pH = 7.4): 0.4367312
• Log P: 0.46936467
• Molar Refractivity: 101.2447 cm^3
• Polarizability: 37.903946 Å^3
• Polar Surface Area: 90.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.09
• LOG S: -3.27
• Polar Surface Area: 90.96 Å^2
• Rotatable Bonds: 5