N-[(3R,4R)-3-hydroxypiperidin-4-yl]-4-[(3-methoxypropyl)sulfamoyl]benzamide

• ChemBase ID: 785339
• Molecular Formular: C16H25N3O5S
• Molecular Mass: 371.4518
• Monoisotopic Mass: 371.15149192
• SMILES: S(=O)(=O)(c1ccc(C(=O)N[C@H]2[C@H](O)CNCC2)cc1)NCCCOC
• Canonical SMILES: COCCCNS(=O)(=O)c1ccc(cc1)C(=O)N[C@@H]1CCNC[C@H]1O
• InChI: InChI=1S/C16H25N3O5S/c1-24-10-2-8-18-25(22,23)13-5-3-12(4-6-13)16(21)19-14-7-9-17-11-15(14)20/h3-6,14-15,17-18,20H,2,7-11H2,1H3,(H,19,21)/t14-,15-/m1/s1
• InChIKey: MUYFNEIVLKYDGO-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4R)-3-hydroxypiperidin-4-yl]-4-[(3-methoxypropyl)sulfamoyl]benzamide
• IUPAC Traditional name: N-[(3R,4R)-3-hydroxypiperidin-4-yl]-4-[(3-methoxypropyl)sulfamoyl]benzamide
• Synonyms: N-[(3R*,4R*)-3-hydroxy-4-piperidinyl]-4-{[(3-methoxypropyl)amino]sulfonyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.019044
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -4.3115
• LogD (pH = 7.4): -3.1344943
• Log P: -1.5422789
• Molar Refractivity: 94.2501 cm^3
• Polarizability: 37.20097 Å^3
• Polar Surface Area: 116.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 4
• Log P: -0.6
• LOG S: -2.71
• Polar Surface Area: 116.76 Å^2
• Rotatable Bonds: 7