1-[4-(piperidin-1-ylmethyl)benzoyl]-2-(1,3-thiazol-2-yl)piperidine

• ChemBase ID: 651304
• Molecular Formular: C21H27N3OS
• Molecular Mass: 369.52358
• Monoisotopic Mass: 369.1874835
• SMILES: N1(C(=O)c2ccc(CN3CCCCC3)cc2)C(c2nccs2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1nccs1)c1ccc(cc1)CN1CCCCC1
• InChI: InChI=1S/C21H27N3OS/c25-21(24-14-5-2-6-19(24)20-22-11-15-26-20)18-9-7-17(8-10-18)16-23-12-3-1-4-13-23/h7-11,15,19H,1-6,12-14,16H2
• InChIKey: RMKTWVZPUORWIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(piperidin-1-ylmethyl)benzoyl]-2-(1,3-thiazol-2-yl)piperidine
• IUPAC Traditional name: 1-[4-(piperidin-1-ylmethyl)benzoyl]-2-(1,3-thiazol-2-yl)piperidine
• Synonyms: 1-[4-(1-piperidinylmethyl)benzoyl]-2-(1,3-thiazol-2-yl)piperidine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.43
• LOG S: -3.97
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 0

JChem

• Molar Refractivity: 106.6498 cm^3
• Polarizability: 40.84795 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.41041994
• LogD (pH = 7.4): 2.029748
• Log P: 3.5817559