N-[2-(4-ethyl-1,3-thiazol-2-yl)ethyl]-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide

• ChemBase ID: 744239
• Molecular Formular: C22H29N3O2S
• Molecular Mass: 399.54956
• Monoisotopic Mass: 399.19804818
• SMILES: N1(C(=O)CCC(C(=O)NCCc2nc(cs2)CC)C1)CCCc1ccccc1
• Canonical SMILES: CCc1csc(n1)CCNC(=O)C1CCC(=O)N(C1)CCCc1ccccc1
• InChI: InChI=1S/C22H29N3O2S/c1-2-19-16-28-20(24-19)12-13-23-22(27)18-10-11-21(26)25(15-18)14-6-9-17-7-4-3-5-8-17/h3-5,7-8,16,18H,2,6,9-15H2,1H3,(H,23,27)
• InChIKey: USTRRVOXKMBNMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-ethyl-1,3-thiazol-2-yl)ethyl]-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide
• IUPAC Traditional name: N-[2-(4-ethyl-1,3-thiazol-2-yl)ethyl]-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide
• Synonyms: N-[2-(4-ethyl-1,3-thiazol-2-yl)ethyl]-6-oxo-1-(3-phenylpropyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.439448
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8668296
• LogD (pH = 7.4): 2.8670719
• Log P: 2.867075
• Molar Refractivity: 111.5948 cm^3
• Polarizability: 43.24424 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.73
• LOG S: -4.93
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 8