2-({[2-(piperidin-1-yl)phenyl]methyl}amino)-N-(1,3-thiazol-2-yl)propanamide

• ChemBase ID: 437020
• Molecular Formular: C18H24N4OS
• Molecular Mass: 344.47436
• Monoisotopic Mass: 344.16708241
• SMILES: N(c1nccs1)C(=O)C(NCc1c(N2CCCCC2)cccc1)C
• Canonical SMILES: O=C(C(NCc1ccccc1N1CCCCC1)C)Nc1nccs1
• InChI: InChI=1S/C18H24N4OS/c1-14(17(23)21-18-19-9-12-24-18)20-13-15-7-3-4-8-16(15)22-10-5-2-6-11-22/h3-4,7-9,12,14,20H,2,5-6,10-11,13H2,1H3,(H,19,21,23)
• InChIKey: NUQIJSRGIWVKLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[2-(piperidin-1-yl)phenyl]methyl}amino)-N-(1,3-thiazol-2-yl)propanamide
• IUPAC Traditional name: 2-({[2-(piperidin-1-yl)phenyl]methyl}amino)-N-(1,3-thiazol-2-yl)propanamide
• Synonyms: 2-[(2-piperidin-1-ylbenzyl)amino]-N-1,3-thiazol-2-ylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.586482
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.98062676
• LogD (pH = 7.4): 2.7061765
• Log P: 3.314097
• Molar Refractivity: 99.4141 cm^3
• Polarizability: 37.413483 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.38
• LOG S: -4.59
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 6