1-[(5-acetylthiophen-3-yl)methyl]-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide

• ChemBase ID: 485061
• Molecular Formular: C22H23N3O2S2
• Molecular Mass: 425.56692
• Monoisotopic Mass: 425.12316899
• SMILES: c1(scc(c1)CN1CC(C(=O)Nc2ccc(c3ncsc3)cc2)CCC1)C(=O)C
• Canonical SMILES: O=C(C1CCCN(C1)Cc1csc(c1)C(=O)C)Nc1ccc(cc1)c1cscn1
• InChI: InChI=1S/C22H23N3O2S2/c1-15(26)21-9-16(12-29-21)10-25-8-2-3-18(11-25)22(27)24-19-6-4-17(5-7-19)20-13-28-14-23-20/h4-7,9,12-14,18H,2-3,8,10-11H2,1H3,(H,24,27)
• InChIKey: OJPBYGNSUKPBSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-acetylthiophen-3-yl)methyl]-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-[(5-acetylthiophen-3-yl)methyl]-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide
• Synonyms: 1-[(5-acetyl-3-thienyl)methyl]-N-[4-(1,3-thiazol-4-yl)phenyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.624407
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8154761
• LogD (pH = 7.4): 3.423547
• Log P: 3.74036
• Molar Refractivity: 118.3712 cm^3
• Polarizability: 45.924114 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.65
• LOG S: -5.06
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 6