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

• ChemBase ID: 608059
• Molecular Formular: C16H30N2O3
• Molecular Mass: 298.421
• Monoisotopic Mass: 298.22564283
• SMILES: N1(C(=O)NCCCC)C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: CCCCNC(=O)N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1
• InChI: InChI=1S/C16H30N2O3/c1-3-4-8-17-15(19)18-9-7-16(20,13(2)12-18)14-5-10-21-11-6-14/h13-14,20H,3-12H2,1-2H3,(H,17,19)/t13-,16+/m1/s1
• InChIKey: VUDFESZLGQDISD-CJNGLKHVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.2516985
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7740316
• LogD (pH = 7.4): 0.774032
• Log P: 0.77403206
• Molar Refractivity: 83.0301 cm^3
• Polarizability: 32.412052 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: 1.88
• LOG S: -2.98
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 4