1-[3-(1-benzyl-1H-imidazol-2-yl)piperidin-1-yl]-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one

• ChemBase ID: 816891
• Molecular Formular: C19H23N7O
• Molecular Mass: 365.43222
• Monoisotopic Mass: 365.19640839
• SMILES: c1(n(ccn1)Cc1ccccc1)C1CN(C(=O)CCn2nnnc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1Cc1ccccc1)CCn1cnnn1
• InChI: InChI=1S/C19H23N7O/c27-18(8-11-26-15-21-22-23-26)24-10-4-7-17(14-24)19-20-9-12-25(19)13-16-5-2-1-3-6-16/h1-3,5-6,9,12,15,17H,4,7-8,10-11,13-14H2
• InChIKey: XMQXJSAHGHEFLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1-benzyl-1H-imidazol-2-yl)piperidin-1-yl]-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-[3-(1-benzylimidazol-2-yl)piperidin-1-yl]-3-(1,2,3,4-tetrazol-1-yl)propan-1-one
• Synonyms: 3-(1-benzyl-1H-imidazol-2-yl)-1-[3-(1H-tetrazol-1-yl)propanoyl]piperidine

CALCULATED PROPERTIES

JChem

• H Donor: 0
• LogD (pH = 5.5): 0.43912536
• LogD (pH = 7.4): 1.0599372
• Log P: 1.0864708
• Molar Refractivity: 114.4812 cm^3
• Polarizability: 38.38439 Å^3
• Polar Surface Area: 81.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 5

供应商提供(Chembridge)

• H Donor: 0
• Log P: 1.2
• LOG S: -2.89
• Polar Surface Area: 81.73 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5