1-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]ethan-1-one

• ChemBase ID: 714446
• Molecular Formular: C20H25N7O2
• Molecular Mass: 395.4582
• Monoisotopic Mass: 395.20697308
• SMILES: c1(C2CN(C(=O)Cc3ccc(n4nnnc4)cc3)CCC2)n(ccn1)CCOC
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)C(=O)Cc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C20H25N7O2/c1-29-12-11-25-10-8-21-20(25)17-3-2-9-26(14-17)19(28)13-16-4-6-18(7-5-16)27-15-22-23-24-27/h4-8,10,15,17H,2-3,9,11-14H2,1H3
• InChIKey: OANBOEIUSCFAKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.23712821
• LogD (pH = 7.4): 0.8679119
• Log P: 0.8957329
• Molar Refractivity: 110.894 cm^3
• Polarizability: 41.587475 Å^3
• Polar Surface Area: 90.96 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.51
• LOG S: -2.52
• Polar Surface Area: 90.96 Å^2
• Rotatable Bonds: 7