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

• ChemBase ID: 863296
• Molecular Formular: C17H22N4OS
• Molecular Mass: 330.44778
• Monoisotopic Mass: 330.15143234
• SMILES: C(=O)(NC1CCN(Cc2sccc2)CC1)c1cc(ncc1)NC
• Canonical SMILES: CNc1nccc(c1)C(=O)NC1CCN(CC1)Cc1cccs1
• InChI: InChI=1S/C17H22N4OS/c1-18-16-11-13(4-7-19-16)17(22)20-14-5-8-21(9-6-14)12-15-3-2-10-23-15/h2-4,7,10-11,14H,5-6,8-9,12H2,1H3,(H,18,19)(H,20,22)
• InChIKey: UKOFMLWPHPPLCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylamino)-N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]pyridine-4-carboxamide
• IUPAC Traditional name: 2-(methylamino)-N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]pyridine-4-carboxamide
• Synonyms: 2-(methylamino)-N-[1-(2-thienylmethyl)piperidin-4-yl]isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.436023
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3813921
• LogD (pH = 7.4): 0.46340197
• Log P: 1.561286
• Molar Refractivity: 95.3371 cm^3
• Polarizability: 35.34069 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.52
• LOG S: -2.91
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 5