2-(2-methoxyphenoxy)-N-[(1-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}piperidin-3-yl)methyl]acetamide

• ChemBase ID: 576433
• Molecular Formular: C21H27N3O4S2
• Molecular Mass: 449.58678
• Monoisotopic Mass: 449.14429836
• SMILES: c1(nc(cs1)C)SCC(=O)N1CC(CNC(=O)COc2c(OC)cccc2)CCC1
• Canonical SMILES: COc1ccccc1OCC(=O)NCC1CCCN(C1)C(=O)CSc1scc(n1)C
• InChI: InChI=1S/C21H27N3O4S2/c1-15-13-29-21(23-15)30-14-20(26)24-9-5-6-16(11-24)10-22-19(25)12-28-18-8-4-3-7-17(18)27-2/h3-4,7-8,13,16H,5-6,9-12,14H2,1-2H3,(H,22,25)
• InChIKey: PTQHRMKMPFYVLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxyphenoxy)-N-[(1-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}piperidin-3-yl)methyl]acetamide
• IUPAC Traditional name: 2-(2-methoxyphenoxy)-N-[(1-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}piperidin-3-yl)methyl]acetamide
• Synonyms: 2-(2-methoxyphenoxy)-N-[(1-{[(4-methyl-1,3-thiazol-2-yl)thio]acetyl}-3-piperidinyl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.560015
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.774309
• LogD (pH = 7.4): 1.7743485
• Log P: 1.774349
• Molar Refractivity: 117.908 cm^3
• Polarizability: 45.88721 Å^3
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.9
• LOG S: -4.2
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 8