2-{2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl}-2-oxo-N-(1,3-thiazol-2-yl)acetamide

• ChemBase ID: 619636
• Molecular Formular: C18H21N3O3S
• Molecular Mass: 359.44264
• Monoisotopic Mass: 359.13036255
• SMILES: C(=O)(N1C(CCc2ccc(cc2)O)CCCC1)C(=O)Nc1nccs1
• Canonical SMILES: Oc1ccc(cc1)CCC1CCCCN1C(=O)C(=O)Nc1nccs1
• InChI: InChI=1S/C18H21N3O3S/c22-15-8-5-13(6-9-15)4-7-14-3-1-2-11-21(14)17(24)16(23)20-18-19-10-12-25-18/h5-6,8-10,12,14,22H,1-4,7,11H2,(H,19,20,23)
• InChIKey: LHXLNMQHDPYBFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl}-2-oxo-N-(1,3-thiazol-2-yl)acetamide
• IUPAC Traditional name: 2-{2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl}-2-oxo-N-(1,3-thiazol-2-yl)acetamide
• Synonyms: 2-{2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl}-2-oxo-N-1,3-thiazol-2-ylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.368295
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.2182148
• LogD (pH = 7.4): 3.2136996
• Log P: 3.2182734
• Molar Refractivity: 96.7749 cm^3
• Polarizability: 36.60638 Å^3
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.13
• LOG S: -3.06
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 5