1-{1-[2-(methylamino)-1,3-thiazole-4-carbonyl]piperidin-3-yl}-3-phenylpropan-1-one

• ChemBase ID: 767953
• Molecular Formular: C19H23N3O2S
• Molecular Mass: 357.46982
• Monoisotopic Mass: 357.15109799
• SMILES: c1(nc(sc1)NC)C(=O)N1CC(C(=O)CCc2ccccc2)CCC1
• Canonical SMILES: CNc1scc(n1)C(=O)N1CCCC(C1)C(=O)CCc1ccccc1
• InChI: InChI=1S/C19H23N3O2S/c1-20-19-21-16(13-25-19)18(24)22-11-5-8-15(12-22)17(23)10-9-14-6-3-2-4-7-14/h2-4,6-7,13,15H,5,8-12H2,1H3,(H,20,21)
• InChIKey: XXTMKHXYLQZYIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[2-(methylamino)-1,3-thiazole-4-carbonyl]piperidin-3-yl}-3-phenylpropan-1-one
• IUPAC Traditional name: 1-{1-[2-(methylamino)-1,3-thiazole-4-carbonyl]piperidin-3-yl}-3-phenylpropan-1-one
• Synonyms: 1-(1-{[2-(methylamino)-1,3-thiazol-4-yl]carbonyl}-3-piperidinyl)-3-phenyl-1-propanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.20801
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.310454
• LogD (pH = 7.4): 3.3104615
• Log P: 3.3104615
• Molar Refractivity: 100.5352 cm^3
• Polarizability: 37.60844 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.78
• LOG S: -2.47
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 6