(3R,4R)-4-ethyl-1-{2-[(2-phenylethyl)sulfanyl]pyridine-3-carbonyl}piperidine-3,4-diol

• ChemBase ID: 481796
• Molecular Formular: C21H26N2O3S
• Molecular Mass: 386.50774
• Monoisotopic Mass: 386.1664137
• SMILES: C(=O)(N1C[C@H]([C@@](CC1)(O)CC)O)c1c(nccc1)SCCc1ccccc1
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)c1cccnc1SCCc1ccccc1
• InChI: InChI=1S/C21H26N2O3S/c1-2-21(26)11-13-23(15-18(21)24)20(25)17-9-6-12-22-19(17)27-14-10-16-7-4-3-5-8-16/h3-9,12,18,24,26H,2,10-11,13-15H2,1H3/t18-,21-/m1/s1
• InChIKey: GFOYXNDIXXHKMQ-WIYYLYMNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-ethyl-1-{2-[(2-phenylethyl)sulfanyl]pyridine-3-carbonyl}piperidine-3,4-diol
• IUPAC Traditional name: (3R,4R)-4-ethyl-1-{2-[(2-phenylethyl)sulfanyl]pyridine-3-carbonyl}piperidine-3,4-diol
• Synonyms: (3R*,4R*)-4-ethyl-1-({2-[(2-phenylethyl)thio]pyridin-3-yl}carbonyl)piperidine-3,4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.3815365
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.616213
• LogD (pH = 7.4): 2.6164572
• Log P: 2.6164608
• Molar Refractivity: 109.2457 cm^3
• Polarizability: 41.93128 Å^3
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.46
• LOG S: -4.12
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 6