1-(2-methoxyacetyl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}piperidine-3-carboxamide

• ChemBase ID: 829318
• Molecular Formular: C17H26N4O3S
• Molecular Mass: 366.47834
• Monoisotopic Mass: 366.17256171
• SMILES: c1(nc(cs1)CNC(=O)C1CN(C(=O)COC)CCC1)N1CCCC1
• Canonical SMILES: COCC(=O)N1CCCC(C1)C(=O)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C17H26N4O3S/c1-24-11-15(22)21-8-4-5-13(10-21)16(23)18-9-14-12-25-17(19-14)20-6-2-3-7-20/h12-13H,2-11H2,1H3,(H,18,23)
• InChIKey: IYIRSVBSOSECAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyacetyl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}piperidine-3-carboxamide
• IUPAC Traditional name: 1-(2-methoxyacetyl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}piperidine-3-carboxamide
• Synonyms: 1-(methoxyacetyl)-N-{[2-(1-pyrrolidinyl)-1,3-thiazol-4-yl]methyl}-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.000366
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5511443
• LogD (pH = 7.4): 0.5515181
• Log P: 0.5515229
• Molar Refractivity: 96.4012 cm^3
• Polarizability: 36.75452 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.84
• LOG S: -2.46
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 6