1-acetyl-N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]piperidine-3-carboxamide

• ChemBase ID: 512547
• Molecular Formular: C14H20ClN3O2S
• Molecular Mass: 329.8455
• Monoisotopic Mass: 329.09647558
• SMILES: s1c(c(nc1CCNC(=O)C1CN(C(=O)C)CCC1)C)Cl
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)C)NCCc1nc(c(s1)Cl)C
• InChI: InChI=1S/C14H20ClN3O2S/c1-9-13(15)21-12(17-9)5-6-16-14(20)11-4-3-7-18(8-11)10(2)19/h11H,3-8H2,1-2H3,(H,16,20)
• InChIKey: IDJJKKIYNZKIEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-acetyl-N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-acetyl-N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]piperidine-3-carboxamide
• Synonyms: 1-acetyl-N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.504996
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.65764415
• LogD (pH = 7.4): 0.6576709
• Log P: 0.6576713
• Molar Refractivity: 81.6097 cm^3
• Polarizability: 32.010567 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.25
• LOG S: -2.67
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 4