(2S)-1-(piperidin-4-yl)-N-[(4-sulfamoylphenyl)methyl]pyrrolidine-2-carboxamide

• ChemBase ID: 430025
• Molecular Formular: C17H26N4O3S
• Molecular Mass: 366.47834
• Monoisotopic Mass: 366.17256171
• SMILES: S(=O)(=O)(c1ccc(CNC(=O)[C@H]2N(C3CCNCC3)CCC2)cc1)N
• Canonical SMILES: O=C([C@@H]1CCCN1C1CCNCC1)NCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C17H26N4O3S/c18-25(23,24)15-5-3-13(4-6-15)12-20-17(22)16-2-1-11-21(16)14-7-9-19-10-8-14/h3-6,14,16,19H,1-2,7-12H2,(H,20,22)(H2,18,23,24)/t16-/m0/s1
• InChIKey: DPHHGGJVEMPKCV-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-(piperidin-4-yl)-N-[(4-sulfamoylphenyl)methyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-1-(piperidin-4-yl)-N-[(4-sulfamoylphenyl)methyl]pyrrolidine-2-carboxamide
• Synonyms: N-[4-(aminosulfonyl)benzyl]-1-piperidin-4-yl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.931785
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -5.0615783
• LogD (pH = 7.4): -3.1451116
• Log P: -0.90879625
• Molar Refractivity: 97.0048 cm^3
• Polarizability: 38.676155 Å^3
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.78
• LOG S: -2.52
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 5