1-acetyl-N-{2-[2-(pyridin-4-yl)-1,3-thiazol-4-yl]ethyl}piperidine-3-carboxamide

• ChemBase ID: 843162
• Molecular Formular: C18H22N4O2S
• Molecular Mass: 358.45788
• Monoisotopic Mass: 358.14634696
• SMILES: n1c(scc1CCNC(=O)C1CN(C(=O)C)CCC1)c1ccncc1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)C)NCCc1csc(n1)c1ccncc1
• InChI: InChI=1S/C18H22N4O2S/c1-13(23)22-10-2-3-15(11-22)17(24)20-9-6-16-12-25-18(21-16)14-4-7-19-8-5-14/h4-5,7-8,12,15H,2-3,6,9-11H2,1H3,(H,20,24)
• InChIKey: PWIAIUVSOKOUQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.2769165
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.56836385
• LogD (pH = 7.4): 0.57162195
• Log P: 0.5716637
• Molar Refractivity: 106.149 cm^3
• Polarizability: 37.602066 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.93
• LOG S: -2.61
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 5