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

• ChemBase ID: 389264
• Molecular Formular: C18H24N6OS
• Molecular Mass: 372.48776
• Monoisotopic Mass: 372.17323042
• SMILES: n1(c2cc(C(=O)NC3CCN(CC3)C3CCSCC3)ccn2)cnnc1
• Canonical SMILES: O=C(c1ccnc(c1)n1cnnc1)NC1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C18H24N6OS/c25-18(14-1-6-19-17(11-14)24-12-20-21-13-24)22-15-2-7-23(8-3-15)16-4-9-26-10-5-16/h1,6,11-13,15-16H,2-5,7-10H2,(H,22,25)
• InChIKey: KGOHAHJWDGNYIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.645005
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.2457678
• LogD (pH = 7.4): -1.8725594
• Log P: 0.10652647
• Molar Refractivity: 116.2585 cm^3
• Polarizability: 39.361423 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.09
• LOG S: -3.15
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 4