(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)-N-(2-phenylethyl)piperidine-1-carboxamide

• ChemBase ID: 684970
• Molecular Formular: C20H30N2O3
• Molecular Mass: 346.4638
• Monoisotopic Mass: 346.22564283
• SMILES: N1(C(=O)NCCc2ccccc2)C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: O=C(N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1)NCCc1ccccc1
• InChI: InChI=1S/C20H30N2O3/c1-16-15-22(12-10-20(16,24)18-8-13-25-14-9-18)19(23)21-11-7-17-5-3-2-4-6-17/h2-6,16,18,24H,7-15H2,1H3,(H,21,23)/t16-,20+/m1/s1
• InChIKey: DBMOYFBOIQGJBD-UZLBHIALSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)-N-(2-phenylethyl)piperidine-1-carboxamide
• IUPAC Traditional name: (3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)-N-(2-phenylethyl)piperidine-1-carboxamide
• Synonyms: (3R*,4R*)-4-hydroxy-3-methyl-N-(2-phenylethyl)-4-(tetrahydro-2H-pyran-4-yl)-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.2468195
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4632671
• LogD (pH = 7.4): 1.4632673
• Log P: 1.4632673
• Molar Refractivity: 98.5241 cm^3
• Polarizability: 38.308674 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.48
• LOG S: -3.84
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 4