3-{[1-(propan-2-yl)piperidin-4-yl]formamido}-N-(1,3-thiazol-2-yl)propanamide

• ChemBase ID: 859092
• Molecular Formular: C15H24N4O2S
• Molecular Mass: 324.44166
• Monoisotopic Mass: 324.16199703
• SMILES: c1(NC(=O)CCNC(=O)C2CCN(CC2)C(C)C)nccs1
• Canonical SMILES: O=C(Nc1nccs1)CCNC(=O)C1CCN(CC1)C(C)C
• InChI: InChI=1S/C15H24N4O2S/c1-11(2)19-8-4-12(5-9-19)14(21)16-6-3-13(20)18-15-17-7-10-22-15/h7,10-12H,3-6,8-9H2,1-2H3,(H,16,21)(H,17,18,20)
• InChIKey: JDTKOBTWIXBVPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(propan-2-yl)piperidin-4-yl]formamido}-N-(1,3-thiazol-2-yl)propanamide
• IUPAC Traditional name: 3-[(1-isopropylpiperidin-4-yl)formamido]-N-(1,3-thiazol-2-yl)propanamide
• Synonyms: 1-isopropyl-N-[3-oxo-3-(1,3-thiazol-2-ylamino)propyl]piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.790121
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.4285197
• LogD (pH = 7.4): -1.111935
• Log P: 0.76926625
• Molar Refractivity: 87.9993 cm^3
• Polarizability: 33.458454 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.62
• LOG S: -2.1
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 6