2-(2-methoxyphenoxy)-N-{[1-(1,3-thiazol-5-ylmethyl)piperidin-3-yl]methyl}acetamide

• ChemBase ID: 652242
• Molecular Formular: C19H25N3O3S
• Molecular Mass: 375.4851
• Monoisotopic Mass: 375.16166268
• SMILES: n1csc(c1)CN1CC(CNC(=O)COc2c(OC)cccc2)CCC1
• Canonical SMILES: COc1ccccc1OCC(=O)NCC1CCCN(C1)Cc1cncs1
• InChI: InChI=1S/C19H25N3O3S/c1-24-17-6-2-3-7-18(17)25-13-19(23)21-9-15-5-4-8-22(11-15)12-16-10-20-14-26-16/h2-3,6-7,10,14-15H,4-5,8-9,11-13H2,1H3,(H,21,23)
• InChIKey: HEYXGIQFSNEXDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxyphenoxy)-N-{[1-(1,3-thiazol-5-ylmethyl)piperidin-3-yl]methyl}acetamide
• IUPAC Traditional name: 2-(2-methoxyphenoxy)-N-{[1-(1,3-thiazol-5-ylmethyl)piperidin-3-yl]methyl}acetamide
• Synonyms: 2-(2-methoxyphenoxy)-N-{[1-(1,3-thiazol-5-ylmethyl)piperidin-3-yl]methyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.691544
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8227342
• LogD (pH = 7.4): 0.9350039
• Log P: 1.597289
• Molar Refractivity: 101.5633 cm^3
• Polarizability: 39.491253 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.32
• LOG S: -3.06
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 8