1-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]-3-(3-methylphenoxymethyl)piperidine

• ChemBase ID: 363637
• Molecular Formular: C21H28N2O2S
• Molecular Mass: 372.52422
• Monoisotopic Mass: 372.18714915
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N1CC(COc2cc(ccc2)C)CCC1
• Canonical SMILES: Cc1cccc(c1)OCC1CCCN(C1)C(=O)c1sc(nc1C)C(C)C
• InChI: InChI=1S/C21H28N2O2S/c1-14(2)20-22-16(4)19(26-20)21(24)23-10-6-8-17(12-23)13-25-18-9-5-7-15(3)11-18/h5,7,9,11,14,17H,6,8,10,12-13H2,1-4H3
• InChIKey: KMAMPIHBNXYVHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]-3-(3-methylphenoxymethyl)piperidine
• IUPAC Traditional name: 1-(2-isopropyl-4-methyl-1,3-thiazole-5-carbonyl)-3-(3-methylphenoxymethyl)piperidine
• Synonyms: 1-[(2-isopropyl-4-methyl-1,3-thiazol-5-yl)carbonyl]-3-[(3-methylphenoxy)methyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.2281623
• LogD (pH = 7.4): 4.2282166
• Log P: 4.2282176
• Molar Refractivity: 105.9005 cm^3
• Polarizability: 40.512917 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.65
• LOG S: -5.03
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 5