3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)-1-{4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}propan-1-one

• ChemBase ID: 567988
• Molecular Formular: C17H22N8OS
• Molecular Mass: 386.47458
• Monoisotopic Mass: 386.16372836
• SMILES: n1nn(c(n1)C)CCC(=O)N1CCC(c2n(Cc3ncsc3)ccn2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1Cc1cscn1)CCn1nnnc1C
• InChI: InChI=1S/C17H22N8OS/c1-13-20-21-22-25(13)8-4-16(26)23-6-2-14(3-7-23)17-18-5-9-24(17)10-15-11-27-12-19-15/h5,9,11-12,14H,2-4,6-8,10H2,1H3
• InChIKey: GWKQPEOSEFPMLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)-1-{4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}propan-1-one
• IUPAC Traditional name: 3-(5-methyl-1,2,3,4-tetrazol-1-yl)-1-{4-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}propan-1-one
• Synonyms: 1-[3-(5-methyl-1H-tetrazol-1-yl)propanoyl]-4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.86116713
• LogD (pH = 7.4): -0.23350032
• Log P: -0.20610726
• Molar Refractivity: 113.7621 cm^3
• Polarizability: 38.002903 Å^3
• Polar Surface Area: 94.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.9
• LOG S: -2.56
• Polar Surface Area: 94.62 Å^2
• Rotatable Bonds: 6