N-{2-[1-(2-methylpropyl)piperidin-3-yl]ethyl}-1,3-thiazole-5-carboxamide

• ChemBase ID: 552907
• Molecular Formular: C15H25N3OS
• Molecular Mass: 295.4435
• Monoisotopic Mass: 295.17183344
• SMILES: c1(C(=O)NCCC2CN(CC(C)C)CCC2)scnc1
• Canonical SMILES: CC(CN1CCCC(C1)CCNC(=O)c1cncs1)C
• InChI: InChI=1S/C15H25N3OS/c1-12(2)9-18-7-3-4-13(10-18)5-6-17-15(19)14-8-16-11-20-14/h8,11-13H,3-7,9-10H2,1-2H3,(H,17,19)
• InChIKey: OSQXUDAZELSKLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[1-(2-methylpropyl)piperidin-3-yl]ethyl}-1,3-thiazole-5-carboxamide
• IUPAC Traditional name: N-{2-[1-(2-methylpropyl)piperidin-3-yl]ethyl}-1,3-thiazole-5-carboxamide
• Synonyms: N-[2-(1-isobutylpiperidin-3-yl)ethyl]-1,3-thiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.632708
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4634564
• LogD (pH = 7.4): -0.7629567
• Log P: 2.015073
• Molar Refractivity: 83.6399 cm^3
• Polarizability: 32.014805 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.72
• LOG S: -2.82
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6