(3R,5S)-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide

• ChemBase ID: 699478
• Molecular Formular: C18H28N4O2S
• Molecular Mass: 364.50552
• Monoisotopic Mass: 364.19329716
• SMILES: C(=O)([C@H]1C[C@@H](C(=O)NCCCc2nc(cs2)C)CNC1)N1CCCC1
• Canonical SMILES: O=C([C@H]1CNC[C@H](C1)C(=O)N1CCCC1)NCCCc1scc(n1)C
• InChI: InChI=1S/C18H28N4O2S/c1-13-12-25-16(21-13)5-4-6-20-17(23)14-9-15(11-19-10-14)18(24)22-7-2-3-8-22/h12,14-15,19H,2-11H2,1H3,(H,20,23)/t14-,15+/m1/s1
• InChIKey: HSBQMWWXGTXGDS-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S)-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
• IUPAC Traditional name: (3R,5S)-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
• Synonyms: (3R*,5S*)-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-5-(pyrrolidin-1-ylcarbonyl)piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.0441415
• LogD (pH = 7.4): -1.5677375
• Log P: -0.008791497
• Molar Refractivity: 98.0766 cm^3
• Polarizability: 38.16077 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.515531

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.85
• LOG S: -2.58
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 6