(3R,4S)-1-[(2-methoxy-4-methylphenyl)methyl]-3,4-dimethylpiperidin-4-ol

• ChemBase ID: 764464
• Molecular Formular: C16H25NO2
• Molecular Mass: 263.3752
• Monoisotopic Mass: 263.18852905
• SMILES: N1(Cc2c(cc(cc2)C)OC)C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: COc1cc(C)ccc1CN1CC[C@]([C@@H](C1)C)(C)O
• InChI: InChI=1S/C16H25NO2/c1-12-5-6-14(15(9-12)19-4)11-17-8-7-16(3,18)13(2)10-17/h5-6,9,13,18H,7-8,10-11H2,1-4H3/t13-,16+/m1/s1
• InChIKey: WHYYOKHDCGDUJX-CJNGLKHVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-1-[(2-methoxy-4-methylphenyl)methyl]-3,4-dimethylpiperidin-4-ol
• IUPAC Traditional name: (3R,4S)-1-[(2-methoxy-4-methylphenyl)methyl]-3,4-dimethylpiperidin-4-ol
• Synonyms: (3R*,4S*)-1-(2-methoxy-4-methylbenzyl)-3,4-dimethyl-4-piperidinol

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.718038
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.609748
• LogD (pH = 7.4): 1.120144
• Log P: 2.3483524
• Molar Refractivity: 78.884 cm^3
• Polarizability: 30.762932 Å^3
• Polar Surface Area: 32.7 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 1
• Log P: 2.32
• LOG S: -2.1
• Polar Surface Area: 32.7 Å^2