{2-[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-1,3-thiazol-4-yl}methanol

• ChemBase ID: 622225
• Molecular Formular: C18H24N2O2S
• Molecular Mass: 332.46036
• Monoisotopic Mass: 332.15584902
• SMILES: c1(nc(cs1)CO)N1CC(CCc2ccccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)c1scc(n1)CO)CCc1ccccc1
• InChI: InChI=1S/C18H24N2O2S/c21-11-16-12-23-17(19-16)20-10-4-8-18(13-20,14-22)9-7-15-5-2-1-3-6-15/h1-3,5-6,12,21-22H,4,7-11,13-14H2
• InChIKey: SDUGMJJWULAIIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-1,3-thiazol-4-yl}methanol
• IUPAC Traditional name: {2-[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-1,3-thiazol-4-yl}methanol
• Synonyms: {2-[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-1,3-thiazol-4-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.955432
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0737534
• LogD (pH = 7.4): 3.0739617
• Log P: 3.0739646
• Molar Refractivity: 93.5454 cm^3
• Polarizability: 35.836895 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.48
• LOG S: -2.89
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 6