3-(1-methyl-1H-imidazol-2-yl)-1-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzoyl]piperidine

• ChemBase ID: 523617
• Molecular Formular: C18H21N7O
• Molecular Mass: 351.40564
• Monoisotopic Mass: 351.18075833
• SMILES: c1(C2CN(C(=O)c3ccc(Cn4nnnc4)cc3)CCC2)n(ccn1)C
• Canonical SMILES: O=C(c1ccc(cc1)Cn1cnnn1)N1CCCC(C1)c1nccn1C
• InChI: InChI=1S/C18H21N7O/c1-23-10-8-19-17(23)16-3-2-9-24(12-16)18(26)15-6-4-14(5-7-15)11-25-13-20-21-22-25/h4-8,10,13,16H,2-3,9,11-12H2,1H3
• InChIKey: AWYRAODIMIDPPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methyl-1H-imidazol-2-yl)-1-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzoyl]piperidine
• IUPAC Traditional name: 3-(1-methylimidazol-2-yl)-1-[4-(1,2,3,4-tetrazol-1-ylmethyl)benzoyl]piperidine
• Synonyms: 3-(1-methyl-1H-imidazol-2-yl)-1-[4-(1H-tetrazol-1-ylmethyl)benzoyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.34667552
• LogD (pH = 7.4): 0.9982732
• Log P: 1.0290576
• Molar Refractivity: 110.9534 cm^3
• Polarizability: 36.254177 Å^3
• Polar Surface Area: 81.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.23
• LOG S: -2.88
• Polar Surface Area: 81.73 Å^2
• Rotatable Bonds: 4