2-(2-methyl-1,3-thiazol-4-yl)-N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]acetamide

• ChemBase ID: 764086
• Molecular Formular: C16H21N3OS2
• Molecular Mass: 335.48744
• Monoisotopic Mass: 335.11260431
• SMILES: n1c(CC(=O)NC2CN(Cc3sccc3)CCC2)csc1C
• Canonical SMILES: O=C(Cc1csc(n1)C)NC1CCCN(C1)Cc1cccs1
• InChI: InChI=1S/C16H21N3OS2/c1-12-17-14(11-22-12)8-16(20)18-13-4-2-6-19(9-13)10-15-5-3-7-21-15/h3,5,7,11,13H,2,4,6,8-10H2,1H3,(H,18,20)
• InChIKey: OJYFPNCKJOGXPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methyl-1,3-thiazol-4-yl)-N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]acetamide
• IUPAC Traditional name: 2-(2-methyl-1,3-thiazol-4-yl)-N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]acetamide
• Synonyms: 2-(2-methyl-1,3-thiazol-4-yl)-N-[1-(2-thienylmethyl)piperidin-3-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.112535
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.1573329
• LogD (pH = 7.4): 1.6084825
• Log P: 2.316999
• Molar Refractivity: 90.0944 cm^3
• Polarizability: 34.86518 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.23
• LOG S: -2.7
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5