1-[3-(methylsulfanyl)propyl]-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide

• ChemBase ID: 599005
• Molecular Formular: C19H25N3OS2
• Molecular Mass: 375.5513
• Monoisotopic Mass: 375.14390444
• SMILES: C(=O)(C1CN(CCCSC)CCC1)Nc1ccc(c2ncsc2)cc1
• Canonical SMILES: CSCCCN1CCCC(C1)C(=O)Nc1ccc(cc1)c1cscn1
• InChI: InChI=1S/C19H25N3OS2/c1-24-11-3-10-22-9-2-4-16(12-22)19(23)21-17-7-5-15(6-8-17)18-13-25-14-20-18/h5-8,13-14,16H,2-4,9-12H2,1H3,(H,21,23)
• InChIKey: WTRXZRBFLYHIMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(methylsulfanyl)propyl]-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-[3-(methylsulfanyl)propyl]-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide
• Synonyms: 1-[3-(methylthio)propyl]-N-[4-(1,3-thiazol-4-yl)phenyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.6473675
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.16904315
• LogD (pH = 7.4): 1.4561919
• Log P: 3.5535944
• Molar Refractivity: 108.3032 cm^3
• Polarizability: 42.523403 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.82
• LOG S: -4.77
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6