(3R,4R)-4-cyclobutyl-4-hydroxy-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-1-carboxamide

• ChemBase ID: 520225
• Molecular Formular: C19H28N2O3
• Molecular Mass: 332.43722
• Monoisotopic Mass: 332.20999277
• SMILES: N1(C(=O)NCc2ccc(cc2)OC)C[C@H]([C@@](CC1)(C1CCC1)O)C
• Canonical SMILES: COc1ccc(cc1)CNC(=O)N1CC[C@@]([C@@H](C1)C)(O)C1CCC1
• InChI: InChI=1S/C19H28N2O3/c1-14-13-21(11-10-19(14,23)16-4-3-5-16)18(22)20-12-15-6-8-17(24-2)9-7-15/h6-9,14,16,23H,3-5,10-13H2,1-2H3,(H,20,22)/t14-,19+/m1/s1
• InChIKey: HWBFEPLUJXMEBD-KUHUBIRLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-cyclobutyl-4-hydroxy-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-1-carboxamide
• IUPAC Traditional name: (3R,4R)-4-cyclobutyl-4-hydroxy-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-1-carboxamide
• Synonyms: (3R*,4R*)-4-cyclobutyl-4-hydroxy-N-(4-methoxybenzyl)-3-methyl-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.226201
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8202939
• LogD (pH = 7.4): 1.8202939
• Log P: 1.820294
• Molar Refractivity: 93.4818 cm^3
• Polarizability: 36.449818 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: 2.68
• LOG S: -3.91
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 4