4-phenyl-1-[2-(1,3-thiazol-4-yl)acetyl]piperidine-4-carbonitrile

• ChemBase ID: 349287
• Molecular Formular: C17H17N3OS
• Molecular Mass: 311.40138
• Monoisotopic Mass: 311.10923318
• SMILES: C(=O)(N1CCC(C#N)(CC1)c1ccccc1)Cc1ncsc1
• Canonical SMILES: N#CC1(CCN(CC1)C(=O)Cc1cscn1)c1ccccc1
• InChI: InChI=1S/C17H17N3OS/c18-12-17(14-4-2-1-3-5-14)6-8-20(9-7-17)16(21)10-15-11-22-13-19-15/h1-5,11,13H,6-10H2
• InChIKey: JWUSDZQCUYUJBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-1-[2-(1,3-thiazol-4-yl)acetyl]piperidine-4-carbonitrile
• IUPAC Traditional name: 4-phenyl-1-[2-(1,3-thiazol-4-yl)acetyl]piperidine-4-carbonitrile
• Synonyms: 4-phenyl-1-(1,3-thiazol-4-ylacetyl)piperidine-4-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1167252
• LogD (pH = 7.4): 2.116922
• Log P: 2.1169245
• Molar Refractivity: 85.7748 cm^3
• Polarizability: 32.752777 Å^3
• Polar Surface Area: 56.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.29
• LOG S: -2.84
• Polar Surface Area: 56.99 Å^2
• Rotatable Bonds: 3