2-[3-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-5-(1H-1,2,3,4-tetrazol-1-yl)phenol

• ChemBase ID: 543356
• Molecular Formular: C18H21N7O2
• Molecular Mass: 367.40504
• Monoisotopic Mass: 367.17567295
• SMILES: C(=O)(c1c(cc(n2nnnc2)cc1)O)N1CC(c2n(ccn2)CC)CCC1
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)C(=O)c1ccc(cc1O)n1cnnn1
• InChI: InChI=1S/C18H21N7O2/c1-2-23-9-7-19-17(23)13-4-3-8-24(11-13)18(27)15-6-5-14(10-16(15)26)25-12-20-21-22-25/h5-7,9-10,12-13,26H,2-4,8,11H2,1H3
• InChIKey: YAHPHZOTQBEQDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-5-(1H-1,2,3,4-tetrazol-1-yl)phenol
• IUPAC Traditional name: 2-[3-(1-ethylimidazol-2-yl)piperidine-1-carbonyl]-5-(1,2,3,4-tetrazol-1-yl)phenol
• Synonyms: 2-{[3-(1-ethyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-5-(1H-tetrazol-1-yl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.00819
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.9956053
• LogD (pH = 7.4): 1.5402089
• Log P: 1.5557377
• Molar Refractivity: 102.5286 cm^3
• Polarizability: 37.624283 Å^3
• Polar Surface Area: 101.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.03
• LOG S: -2.63
• Polar Surface Area: 101.96 Å^2
• Rotatable Bonds: 4