2-(methylamino)-N-[1-(thian-4-yl)piperidin-4-yl]pyridine-4-carboxamide

• ChemBase ID: 463023
• Molecular Formular: C17H26N4OS
• Molecular Mass: 334.47954
• Monoisotopic Mass: 334.18273247
• SMILES: C(=O)(NC1CCN(CC1)C1CCSCC1)c1cc(ncc1)NC
• Canonical SMILES: CNc1nccc(c1)C(=O)NC1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C17H26N4OS/c1-18-16-12-13(2-7-19-16)17(22)20-14-3-8-21(9-4-14)15-5-10-23-11-6-15/h2,7,12,14-15H,3-6,8-11H2,1H3,(H,18,19)(H,20,22)
• InChIKey: QCCUHHIBBRNBSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.436027
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.666927
• LogD (pH = 7.4): -1.2079576
• Log P: 0.7765918
• Molar Refractivity: 98.2877 cm^3
• Polarizability: 36.790447 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.5
• LOG S: -2.92
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 4