1-(4-methyl-1,3-thiazole-5-carbonyl)-3-(4-methylphenoxymethyl)piperidine

• ChemBase ID: 546499
• Molecular Formular: C18H22N2O2S
• Molecular Mass: 330.44448
• Monoisotopic Mass: 330.14019895
• SMILES: c1(C(=O)N2CC(COc3ccc(cc3)C)CCC2)c(ncs1)C
• Canonical SMILES: Cc1ccc(cc1)OCC1CCCN(C1)C(=O)c1scnc1C
• InChI: InChI=1S/C18H22N2O2S/c1-13-5-7-16(8-6-13)22-11-15-4-3-9-20(10-15)18(21)17-14(2)19-12-23-17/h5-8,12,15H,3-4,9-11H2,1-2H3
• InChIKey: ADVIKJYIMODRFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8616166
• LogD (pH = 7.4): 2.8616304
• Log P: 2.8616307
• Molar Refractivity: 92.2584 cm^3
• Polarizability: 35.076458 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.11
• LOG S: -3.41
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 4