3-[2-(3-methoxyphenyl)ethyl]-1-(2-methyl-1,3-thiazole-4-carbonyl)piperidine

• ChemBase ID: 829505
• Molecular Formular: C19H24N2O2S
• Molecular Mass: 344.47106
• Monoisotopic Mass: 344.15584902
• SMILES: c1(nc(sc1)C)C(=O)N1CC(CCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CCC1CCCN(C1)C(=O)c1csc(n1)C
• InChI: InChI=1S/C19H24N2O2S/c1-14-20-18(13-24-14)19(22)21-10-4-6-16(12-21)9-8-15-5-3-7-17(11-15)23-2/h3,5,7,11,13,16H,4,6,8-10,12H2,1-2H3
• InChIKey: HPPYHNDGDVGEMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(3-methoxyphenyl)ethyl]-1-(2-methyl-1,3-thiazole-4-carbonyl)piperidine
• IUPAC Traditional name: 3-[2-(3-methoxyphenyl)ethyl]-1-(2-methyl-1,3-thiazole-4-carbonyl)piperidine
• Synonyms: 3-[2-(3-methoxyphenyl)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)carbonyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.519552
• LogD (pH = 7.4): 3.519555
• Log P: 3.519555
• Molar Refractivity: 96.5807 cm^3
• Polarizability: 36.91213 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: 3.41
• LOG S: -4.83
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 4