1-[(6-methylpyridin-2-yl)methyl]-N-[3-(1,3-thiazol-4-yl)phenyl]piperidine-4-carboxamide

• ChemBase ID: 344549
• Molecular Formular: C22H24N4OS
• Molecular Mass: 392.51716
• Monoisotopic Mass: 392.16708241
• SMILES: C(=O)(Nc1cc(c2ncsc2)ccc1)C1CCN(Cc2nc(ccc2)C)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1cccc(n1)C)Nc1cccc(c1)c1cscn1
• InChI: InChI=1S/C22H24N4OS/c1-16-4-2-7-20(24-16)13-26-10-8-17(9-11-26)22(27)25-19-6-3-5-18(12-19)21-14-28-15-23-21/h2-7,12,14-15,17H,8-11,13H2,1H3,(H,25,27)
• InChIKey: AKFJGBRIDLHYFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(6-methylpyridin-2-yl)methyl]-N-[3-(1,3-thiazol-4-yl)phenyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-[(6-methylpyridin-2-yl)methyl]-N-[3-(1,3-thiazol-4-yl)phenyl]piperidine-4-carboxamide
• Synonyms: 1-[(6-methyl-2-pyridinyl)methyl]-N-[3-(1,3-thiazol-4-yl)phenyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.790926
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0288544
• LogD (pH = 7.4): 2.700613
• Log P: 3.1090932
• Molar Refractivity: 113.1449 cm^3
• Polarizability: 44.401493 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.63
• LOG S: -5.03
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5