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

• ChemBase ID: 345721
• Molecular Formular: C26H25N3OS
• Molecular Mass: 427.5612
• Monoisotopic Mass: 427.17183344
• SMILES: C(=O)(Nc1cc(c2ncsc2)ccc1)C1CCN(Cc2c3c(ccc2)cccc3)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1cccc2c1cccc2)Nc1cccc(c1)c1cscn1
• InChI: InChI=1S/C26H25N3OS/c30-26(28-23-9-4-7-21(15-23)25-17-31-18-27-25)20-11-13-29(14-12-20)16-22-8-3-6-19-5-1-2-10-24(19)22/h1-10,15,17-18,20H,11-14,16H2,(H,28,30)
• InChIKey: GHIYZHYCUJHJLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(naphthalen-1-ylmethyl)-N-[3-(1,3-thiazol-4-yl)phenyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-(naphthalen-1-ylmethyl)-N-[3-(1,3-thiazol-4-yl)phenyl]piperidine-4-carboxamide
• Synonyms: 1-(1-naphthylmethyl)-N-[3-(1,3-thiazol-4-yl)phenyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.790945
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7440916
• LogD (pH = 7.4): 3.0998702
• Log P: 5.1034
• Molar Refractivity: 127.6827 cm^3
• Polarizability: 51.122505 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.8
• LOG S: -5.92
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5