N-(2-chlorophenyl)-3-[1-(1,3-thiazol-2-yl)piperidin-4-yl]propanamide

• ChemBase ID: 487181
• Molecular Formular: C17H20ClN3OS
• Molecular Mass: 349.8782
• Monoisotopic Mass: 349.10156096
• SMILES: c1(N2CCC(CC2)CCC(=O)Nc2c(Cl)cccc2)nccs1
• Canonical SMILES: O=C(Nc1ccccc1Cl)CCC1CCN(CC1)c1nccs1
• InChI: InChI=1S/C17H20ClN3OS/c18-14-3-1-2-4-15(14)20-16(22)6-5-13-7-10-21(11-8-13)17-19-9-12-23-17/h1-4,9,12-13H,5-8,10-11H2,(H,20,22)
• InChIKey: VWNNOMMURXYAJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-chlorophenyl)-3-[1-(1,3-thiazol-2-yl)piperidin-4-yl]propanamide
• IUPAC Traditional name: N-(2-chlorophenyl)-3-[1-(1,3-thiazol-2-yl)piperidin-4-yl]propanamide
• Synonyms: N-(2-chlorophenyl)-3-[1-(1,3-thiazol-2-yl)piperidin-4-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.735709
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.167161
• LogD (pH = 7.4): 4.1689353
• Log P: 4.1689596
• Molar Refractivity: 95.8084 cm^3
• Polarizability: 35.93173 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.32
• LOG S: -3.73
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5