(4S)-4-hydroxy-N-(4-methoxy-2-methylphenyl)-4-(methoxymethyl)-3,3-dimethylpiperidine-1-carboxamide

• ChemBase ID: 567319
• Molecular Formular: C18H28N2O4
• Molecular Mass: 336.42592
• Monoisotopic Mass: 336.20490739
• SMILES: C(=O)(N1CC([C@](CC1)(O)COC)(C)C)Nc1c(cc(cc1)OC)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)C(=O)Nc1ccc(cc1C)OC
• InChI: InChI=1S/C18H28N2O4/c1-13-10-14(24-5)6-7-15(13)19-16(21)20-9-8-18(22,12-23-4)17(2,3)11-20/h6-7,10,22H,8-9,11-12H2,1-5H3,(H,19,21)/t18-/m1/s1
• InChIKey: IHUQJYVQYLGXAB-GOSISDBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-4-hydroxy-N-(4-methoxy-2-methylphenyl)-4-(methoxymethyl)-3,3-dimethylpiperidine-1-carboxamide
• IUPAC Traditional name: (4S)-4-hydroxy-N-(4-methoxy-2-methylphenyl)-4-(methoxymethyl)-3,3-dimethylpiperidine-1-carboxamide
• Synonyms: (4S*)-4-hydroxy-4-(methoxymethyl)-N-(4-methoxy-2-methylphenyl)-3,3-dimethylpiperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.468749
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8470408
• LogD (pH = 7.4): 1.8470405
• Log P: 1.8470409
• Molar Refractivity: 94.3122 cm^3
• Polarizability: 35.957417 Å^3
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.79
• LOG S: -3.18
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 4