(3R,4S)-1-[2-(2-methoxy-4-methylphenoxy)ethyl]-3,4-dimethylpiperidin-4-ol

• ChemBase ID: 841339
• Molecular Formular: C17H27NO3
• Molecular Mass: 293.40118
• Monoisotopic Mass: 293.19909373
• SMILES: [C@@]1([C@@H](CN(CC1)CCOc1c(cc(cc1)C)OC)C)(O)C
• Canonical SMILES: COc1cc(C)ccc1OCCN1CC[C@]([C@@H](C1)C)(C)O
• InChI: InChI=1S/C17H27NO3/c1-13-5-6-15(16(11-13)20-4)21-10-9-18-8-7-17(3,19)14(2)12-18/h5-6,11,14,19H,7-10,12H2,1-4H3/t14-,17+/m1/s1
• InChIKey: SEMZVRRAXKXGDR-PBHICJAKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.718068
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.63525873
• LogD (pH = 7.4): 1.1097562
• Log P: 2.267929
• Molar Refractivity: 84.8236 cm^3
• Polarizability: 33.277973 Å^3
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.61
• LOG S: -2.56
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 5