(3R,4R)-N-benzyl-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidine-1-carboxamide

• ChemBase ID: 667076
• Molecular Formular: C17H26N2O3
• Molecular Mass: 306.39994
• Monoisotopic Mass: 306.1943427
• SMILES: N1(C(=O)NCc2ccccc2)C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)NCc1ccccc1
• InChI: InChI=1S/C17H26N2O3/c1-14-13-19(10-8-17(14,21)9-11-22-2)16(20)18-12-15-6-4-3-5-7-15/h3-7,14,21H,8-13H2,1-2H3,(H,18,20)/t14-,17-/m1/s1
• InChIKey: MNJRPZYJBPAYCO-RHSMWYFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-N-benzyl-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidine-1-carboxamide
• IUPAC Traditional name: (3R,4R)-N-benzyl-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidine-1-carboxamide
• Synonyms: (3R*,4R*)-N-benzyl-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.354538
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7658034
• LogD (pH = 7.4): 0.7658035
• Log P: 0.7658036
• Molar Refractivity: 86.3845 cm^3
• Polarizability: 33.512962 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.3
• LOG S: -2.54
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 5