(3R,4R)-4-ethyl-1-{[4-(morpholine-4-sulfonyl)phenyl]methyl}piperidine-3,4-diol

• ChemBase ID: 313483
• Molecular Formular: C18H28N2O5S
• Molecular Mass: 384.49032
• Monoisotopic Mass: 384.17189301
• SMILES: S(=O)(=O)(N1CCOCC1)c1ccc(CN2C[C@H]([C@@](CC2)(O)CC)O)cc1
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)Cc1ccc(cc1)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C18H28N2O5S/c1-2-18(22)7-8-19(14-17(18)21)13-15-3-5-16(6-4-15)26(23,24)20-9-11-25-12-10-20/h3-6,17,21-22H,2,7-14H2,1H3/t17-,18-/m1/s1
• InChIKey: KLIHWCJJWBJTCI-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-ethyl-1-{[4-(morpholine-4-sulfonyl)phenyl]methyl}piperidine-3,4-diol
• IUPAC Traditional name: (3R,4R)-4-ethyl-1-{[4-(morpholine-4-sulfonyl)phenyl]methyl}piperidine-3,4-diol
• Synonyms: (3R*,4R*)-4-ethyl-1-[4-(morpholin-4-ylsulfonyl)benzyl]piperidine-3,4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.393235
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.6575555
• LogD (pH = 7.4): -0.092081845
• Log P: 0.180389
• Molar Refractivity: 99.6101 cm^3
• Polarizability: 39.740734 Å^3
• Polar Surface Area: 90.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.29
• LOG S: -1.24
• Polar Surface Area: 90.31 Å^2
• Rotatable Bonds: 4