2-[3-(3-methoxybenzoyl)piperidin-1-yl]-1,3-thiazole-4-carboxamide

• ChemBase ID: 766422
• Molecular Formular: C17H19N3O3S
• Molecular Mass: 345.41606
• Monoisotopic Mass: 345.11471248
• SMILES: c1(nc(cs1)C(=O)N)N1CC(C(=O)c2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)C(=O)C1CCCN(C1)c1scc(n1)C(=O)N
• InChI: InChI=1S/C17H19N3O3S/c1-23-13-6-2-4-11(8-13)15(21)12-5-3-7-20(9-12)17-19-14(10-24-17)16(18)22/h2,4,6,8,10,12H,3,5,7,9H2,1H3,(H2,18,22)
• InChIKey: GSAAZPCVQBGWEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(3-methoxybenzoyl)piperidin-1-yl]-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: 2-[3-(3-methoxybenzoyl)piperidin-1-yl]-1,3-thiazole-4-carboxamide
• Synonyms: 2-[3-(3-methoxybenzoyl)piperidin-1-yl]-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.18757
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.486408
• LogD (pH = 7.4): 2.486409
• Log P: 2.486409
• Molar Refractivity: 92.3829 cm^3
• Polarizability: 34.62434 Å^3
• Polar Surface Area: 85.52 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: -2.51
• Polar Surface Area: 85.52 Å^2
• Rotatable Bonds: 5