N-(5-{[(3R,4R)-4-amino-3-hydroxypiperidin-1-yl]methyl}pyrimidin-2-yl)benzenesulfonamide

• ChemBase ID: 786689
• Molecular Formular: C16H21N5O3S
• Molecular Mass: 363.43464
• Monoisotopic Mass: 363.13651056
• SMILES: S(=O)(=O)(Nc1ncc(CN2C[C@H]([C@@H](CC2)N)O)cn1)c1ccccc1
• Canonical SMILES: N[C@@H]1CCN(C[C@H]1O)Cc1cnc(nc1)NS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C16H21N5O3S/c17-14-6-7-21(11-15(14)22)10-12-8-18-16(19-9-12)20-25(23,24)13-4-2-1-3-5-13/h1-5,8-9,14-15,22H,6-7,10-11,17H2,(H,18,19,20)/t14-,15-/m1/s1
• InChIKey: ZMEJHFLDSWGCDO-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-{[(3R,4R)-4-amino-3-hydroxypiperidin-1-yl]methyl}pyrimidin-2-yl)benzenesulfonamide
• IUPAC Traditional name: N-(5-{[(3R,4R)-4-amino-3-hydroxypiperidin-1-yl]methyl}pyrimidin-2-yl)benzenesulfonamide
• Synonyms: N-(5-{[(3R*,4R*)-4-amino-3-hydroxypiperidin-1-yl]methyl}pyrimidin-2-yl)benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.9428473
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -3.3418105
• LogD (pH = 7.4): -1.3313733
• Log P: -1.2329099
• Molar Refractivity: 94.5221 cm^3
• Polarizability: 37.42363 Å^3
• Polar Surface Area: 121.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: -0.92
• LOG S: -0.06
• Polar Surface Area: 121.44 Å^2
• Rotatable Bonds: 4