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

• ChemBase ID: 346809
• Molecular Formular: C22H23N5O2S
• Molecular Mass: 421.51532
• Monoisotopic Mass: 421.157246
• SMILES: N1(C(=O)CCc2nccnc2)CC(C(=O)Nc2ccc(c3ncsc3)cc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)CCc1cnccn1)Nc1ccc(cc1)c1cscn1
• InChI: InChI=1S/C22H23N5O2S/c28-21(8-7-19-12-23-9-10-24-19)27-11-1-2-17(13-27)22(29)26-18-5-3-16(4-6-18)20-14-30-15-25-20/h3-6,9-10,12,14-15,17H,1-2,7-8,11,13H2,(H,26,29)
• InChIKey: XFYSWWDGPSULIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.646648
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4896593
• LogD (pH = 7.4): 1.4897307
• Log P: 1.4897319
• Molar Refractivity: 115.3224 cm^3
• Polarizability: 45.099125 Å^3
• Polar Surface Area: 88.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.26
• LOG S: -5.0
• Polar Surface Area: 88.08 Å^2
• Rotatable Bonds: 6