1-(2-phenoxyethyl)-4-[2-(propan-2-yl)-1,3-thiazole-4-carbonyl]piperazine

• ChemBase ID: 782971
• Molecular Formular: C19H25N3O2S
• Molecular Mass: 359.4857
• Monoisotopic Mass: 359.16674806
• SMILES: c1(nc(sc1)C(C)C)C(=O)N1CCN(CC1)CCOc1ccccc1
• Canonical SMILES: CC(c1scc(n1)C(=O)N1CCN(CC1)CCOc1ccccc1)C
• InChI: InChI=1S/C19H25N3O2S/c1-15(2)18-20-17(14-25-18)19(23)22-10-8-21(9-11-22)12-13-24-16-6-4-3-5-7-16/h3-7,14-15H,8-13H2,1-2H3
• InChIKey: HWCFYBLWNJWLID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-phenoxyethyl)-4-[2-(propan-2-yl)-1,3-thiazole-4-carbonyl]piperazine
• IUPAC Traditional name: 1-(2-isopropyl-1,3-thiazole-4-carbonyl)-4-(2-phenoxyethyl)piperazine
• Synonyms: 1-[(2-isopropyl-1,3-thiazol-4-yl)carbonyl]-4-(2-phenoxyethyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.241454
• LogD (pH = 7.4): 3.1340938
• Log P: 3.1736374
• Molar Refractivity: 100.0106 cm^3
• Polarizability: 38.51782 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.93
• LOG S: -3.47
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 6