2-(1H-1,2,3,4-tetrazol-5-yl)-N-[1-(thian-4-yl)piperidin-4-yl]benzamide

• ChemBase ID: 742665
• Molecular Formular: C18H24N6OS
• Molecular Mass: 372.48776
• Monoisotopic Mass: 372.17323042
• SMILES: c1(nnn[nH]1)c1c(C(=O)NC2CCN(CC2)C2CCSCC2)cccc1
• Canonical SMILES: O=C(c1ccccc1c1nnn[nH]1)NC1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C18H24N6OS/c25-18(16-4-2-1-3-15(16)17-20-22-23-21-17)19-13-5-9-24(10-6-13)14-7-11-26-12-8-14/h1-4,13-14H,5-12H2,(H,19,25)(H,20,21,22,23)
• InChIKey: JTZOWYOZNAKWMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,2,3,4-tetrazol-5-yl)-N-[1-(thian-4-yl)piperidin-4-yl]benzamide
• IUPAC Traditional name: 2-(1H-1,2,3,4-tetrazol-5-yl)-N-[1-(thian-4-yl)piperidin-4-yl]benzamide
• Synonyms: N-[1-(tetrahydro-2H-thiopyran-4-yl)piperidin-4-yl]-2-(1H-tetrazol-5-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1235666
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.822499
• LogD (pH = 7.4): -0.79879576
• Log P: -0.80314916
• Molar Refractivity: 117.2995 cm^3
• Polarizability: 40.051086 Å^3
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.94
• LOG S: -2.72
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 4