[3-(2-phenoxyethyl)-1-(1,3-thiazole-4-carbonyl)piperidin-3-yl]methanol

• ChemBase ID: 639168
• Molecular Formular: C18H22N2O3S
• Molecular Mass: 346.44388
• Monoisotopic Mass: 346.13511357
• SMILES: c1(C(=O)N2CC(CO)(CCOc3ccccc3)CCC2)ncsc1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1cscn1)CCOc1ccccc1
• InChI: InChI=1S/C18H22N2O3S/c21-13-18(8-10-23-15-5-2-1-3-6-15)7-4-9-20(12-18)17(22)16-11-24-14-19-16/h1-3,5-6,11,14,21H,4,7-10,12-13H2
• InChIKey: DITQHBIKKYHDAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(2-phenoxyethyl)-1-(1,3-thiazole-4-carbonyl)piperidin-3-yl]methanol
• IUPAC Traditional name: [3-(2-phenoxyethyl)-1-(1,3-thiazole-4-carbonyl)piperidin-3-yl]methanol
• Synonyms: [3-(2-phenoxyethyl)-1-(1,3-thiazol-4-ylcarbonyl)-3-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.066448
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9704913
• LogD (pH = 7.4): 1.9704916
• Log P: 1.9704916
• Molar Refractivity: 93.3422 cm^3
• Polarizability: 35.873108 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.95
• LOG S: -3.53
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 6