N-[(2-ethyl-4-methyl-1,3-thiazol-5-yl)methyl]-4-(piperidin-1-yl)butanamide

• ChemBase ID: 514456
• Molecular Formular: C16H27N3OS
• Molecular Mass: 309.47008
• Monoisotopic Mass: 309.1874835
• SMILES: n1c(c(sc1CC)CNC(=O)CCCN1CCCCC1)C
• Canonical SMILES: CCc1nc(c(s1)CNC(=O)CCCN1CCCCC1)C
• InChI: InChI=1S/C16H27N3OS/c1-3-16-18-13(2)14(21-16)12-17-15(20)8-7-11-19-9-5-4-6-10-19/h3-12H2,1-2H3,(H,17,20)
• InChIKey: YSBONPBJBZRLJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-ethyl-4-methyl-1,3-thiazol-5-yl)methyl]-4-(piperidin-1-yl)butanamide
• IUPAC Traditional name: N-[(2-ethyl-4-methyl-1,3-thiazol-5-yl)methyl]-4-(piperidin-1-yl)butanamide
• Synonyms: N-[(2-ethyl-4-methyl-1,3-thiazol-5-yl)methyl]-4-(1-piperidinyl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.617485
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4552224
• LogD (pH = 7.4): -0.17020501
• Log P: 1.9316024
• Molar Refractivity: 87.6522 cm^3
• Polarizability: 33.884766 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.25
• LOG S: -3.38
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 7