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

• ChemBase ID: 440994
• Molecular Formular: C20H27N3OS
• Molecular Mass: 357.51288
• Monoisotopic Mass: 357.1874835
• SMILES: C(=O)(Nc1cc(c2ncsc2)ccc1)C1CCN(CC1)CCC(C)C
• Canonical SMILES: CC(CCN1CCC(CC1)C(=O)Nc1cccc(c1)c1cscn1)C
• InChI: InChI=1S/C20H27N3OS/c1-15(2)6-9-23-10-7-16(8-11-23)20(24)22-18-5-3-4-17(12-18)19-13-25-14-21-19/h3-5,12-16H,6-11H2,1-2H3,(H,22,24)
• InChIKey: UUWPVMFNOYZRMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1
• Log P: 3.83
• LOG S: -4.57

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.790971
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5653533
• LogD (pH = 7.4): 1.6475211
• Log P: 4.0003686
• Molar Refractivity: 105.0421 cm^3
• Polarizability: 41.314125 Å^3
• Polar Surface Area: 45.23 Å^2