1-(pyridin-2-ylmethyl)-N-[3-(1,3-thiazol-4-yl)phenyl]piperidine-4-carboxamide

• ChemBase ID: 347953
• Molecular Formular: C21H22N4OS
• Molecular Mass: 378.49058
• Monoisotopic Mass: 378.15143234
• SMILES: C(=O)(Nc1cc(c2ncsc2)ccc1)C1CCN(Cc2ncccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1ccccn1)Nc1cccc(c1)c1cscn1
• InChI: InChI=1S/C21H22N4OS/c26-21(24-18-6-3-4-17(12-18)20-14-27-15-23-20)16-7-10-25(11-8-16)13-19-5-1-2-9-22-19/h1-6,9,12,14-16H,7-8,10-11,13H2,(H,24,26)
• InChIKey: BFZIAJKJYQOZLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridin-2-ylmethyl)-N-[3-(1,3-thiazol-4-yl)phenyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-(pyridin-2-ylmethyl)-N-[3-(1,3-thiazol-4-yl)phenyl]piperidine-4-carboxamide
• Synonyms: 1-(2-pyridinylmethyl)-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): 0.9803424
• LogD (pH = 7.4): 2.6199088
• Log P: 2.9777231
• Molar Refractivity: 108.5534 cm^3
• Polarizability: 42.63498 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: 2.13
• LOG S: -4.56
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5