1-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)benzoyl]-3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine

• ChemBase ID: 649298
• Molecular Formular: C20H25N7O
• Molecular Mass: 379.4588
• Monoisotopic Mass: 379.21205846
• SMILES: n1(nnnc1C)c1cc(C(=O)N2CC(c3n(ccn3)C(C)C)CCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)n1nnnc1C)N1CCCC(C1)c1nccn1C(C)C
• InChI: InChI=1S/C20H25N7O/c1-14(2)26-11-9-21-19(26)17-7-5-10-25(13-17)20(28)16-6-4-8-18(12-16)27-15(3)22-23-24-27/h4,6,8-9,11-12,14,17H,5,7,10,13H2,1-3H3
• InChIKey: QJMQUVXORVXSOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)benzoyl]-3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine
• IUPAC Traditional name: 3-(1-isopropylimidazol-2-yl)-1-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)benzoyl]piperidine
• Synonyms: 3-(1-isopropyl-1H-imidazol-2-yl)-1-[3-(5-methyl-1H-tetrazol-1-yl)benzoyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.2039106
• LogD (pH = 7.4): 1.8315803
• Log P: 1.8589907
• Molar Refractivity: 109.4072 cm^3
• Polarizability: 40.5896 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: 0.69
• LOG S: -2.56
• Polar Surface Area: 81.73 Å^2
• Rotatable Bonds: 4