2-{3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}-1,3-thiazole-4-carboxamide

• ChemBase ID: 535406
• Molecular Formular: C19H23N3O3S
• Molecular Mass: 373.46922
• Monoisotopic Mass: 373.14601261
• SMILES: c1(nc(cs1)C(=O)N)N1CC(C(=O)c2cc(OC(C)C)ccc2)CCC1
• Canonical SMILES: CC(Oc1cccc(c1)C(=O)C1CCCN(C1)c1scc(n1)C(=O)N)C
• InChI: InChI=1S/C19H23N3O3S/c1-12(2)25-15-7-3-5-13(9-15)17(23)14-6-4-8-22(10-14)19-21-16(11-26-19)18(20)24/h3,5,7,9,11-12,14H,4,6,8,10H2,1-2H3,(H2,20,24)
• InChIKey: JSPOGTXQRVSGNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: 2-[3-(3-isopropoxybenzoyl)piperidin-1-yl]-1,3-thiazole-4-carboxamide
• Synonyms: 2-[3-(3-isopropoxybenzoyl)piperidin-1-yl]-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.187539
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.2597911
• LogD (pH = 7.4): 3.259792
• Log P: 3.2597919
• Molar Refractivity: 101.5503 cm^3
• Polarizability: 38.28921 Å^3
• Polar Surface Area: 85.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.81
• LOG S: -3.47
• Polar Surface Area: 85.52 Å^2
• Rotatable Bonds: 6