N-[1-(thian-4-yl)piperidin-4-yl]-4-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase ID: 568579
• Molecular Formular: C19H25N5OS
• Molecular Mass: 371.4997
• Monoisotopic Mass: 371.17798145
• SMILES: n1(cnnc1)c1ccc(C(=O)NC2CCN(CC2)C2CCSCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)n1cnnc1)NC1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C19H25N5OS/c25-19(15-1-3-17(4-2-15)24-13-20-21-14-24)22-16-5-9-23(10-6-16)18-7-11-26-12-8-18/h1-4,13-14,16,18H,5-12H2,(H,22,25)
• InChIKey: ACVGROLGWIAYQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.53001
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.6344562
• LogD (pH = 7.4): -1.290586
• Log P: 0.7297414
• Molar Refractivity: 118.1019 cm^3
• Polarizability: 40.910313 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.18
• LOG S: -2.92
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4