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

• ChemBase ID: 686134
• Molecular Formular: C15H23N3O2S
• Molecular Mass: 309.42702
• Monoisotopic Mass: 309.15109799
• SMILES: n1c(c(sc1C)CNC(=O)C1CN(C(=O)C)CCC1)CC
• Canonical SMILES: CCc1nc(sc1CNC(=O)C1CCCN(C1)C(=O)C)C
• InChI: InChI=1S/C15H23N3O2S/c1-4-13-14(21-10(2)17-13)8-16-15(20)12-6-5-7-18(9-12)11(3)19/h12H,4-9H2,1-3H3,(H,16,20)
• InChIKey: KAQGCLVMMCMYGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.282768
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.53212476
• LogD (pH = 7.4): 0.5334742
• Log P: 0.53349143
• Molar Refractivity: 82.4703 cm^3
• Polarizability: 31.768536 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: 0.66
• LOG S: -2.02
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 4