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

• ChemBase ID: 587906
• Molecular Formular: C19H20N4OS2
• Molecular Mass: 384.5183
• Monoisotopic Mass: 384.10785328
• SMILES: C(=O)(C1CN(Cc2nccs2)CCC1)Nc1ccc(c2ncsc2)cc1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1nccs1)Nc1ccc(cc1)c1ncsc1
• InChI: InChI=1S/C19H20N4OS2/c24-19(15-2-1-8-23(10-15)11-18-20-7-9-26-18)22-16-5-3-14(4-6-16)17-12-25-13-21-17/h3-7,9,12-13,15H,1-2,8,10-11H2,(H,22,24)
• InChIKey: BSESUMKIQSOAGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.647306
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1560751
• LogD (pH = 7.4): 2.7255714
• Log P: 3.0017903
• Molar Refractivity: 105.6139 cm^3
• Polarizability: 41.299084 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: 2.77
• LOG S: -4.28
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5