1-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzoyl]-4-(thian-4-yl)piperazine

• ChemBase ID: 584883
• Molecular Formular: C18H24N6OS
• Molecular Mass: 372.48776
• Monoisotopic Mass: 372.17323042
• SMILES: n1nn(cn1)Cc1ccc(C(=O)N2CCN(CC2)C2CCSCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)Cn1cnnn1)N1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C18H24N6OS/c25-18(16-3-1-15(2-4-16)13-24-14-19-20-21-24)23-9-7-22(8-10-23)17-5-11-26-12-6-17/h1-4,14,17H,5-13H2
• InChIKey: BXXKRGHNDPFGNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzoyl]-4-(thian-4-yl)piperazine
• IUPAC Traditional name: 1-[4-(1,2,3,4-tetrazol-1-ylmethyl)benzoyl]-4-(thian-4-yl)piperazine
• Synonyms: 1-(tetrahydro-2H-thiopyran-4-yl)-4-[4-(1H-tetrazol-1-ylmethyl)benzoyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.1557384
• LogD (pH = 7.4): 0.5634611
• Log P: 1.074957
• Molar Refractivity: 117.5222 cm^3
• Polarizability: 39.296158 Å^3
• Polar Surface Area: 67.15 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: 0.58
• LOG S: -2.41
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 4