(4S)-3,3,4-trimethyl-1-(2-methyl-4-phenylpyridine-3-carbonyl)piperidin-4-ol

• ChemBase ID: 341596
• Molecular Formular: C21H26N2O2
• Molecular Mass: 338.44334
• Monoisotopic Mass: 338.19942808
• SMILES: c1(C(=O)N2CC([C@](CC2)(O)C)(C)C)c(c2ccccc2)ccnc1C
• Canonical SMILES: O=C(c1c(C)nccc1c1ccccc1)N1CC[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C21H26N2O2/c1-15-18(17(10-12-22-15)16-8-6-5-7-9-16)19(24)23-13-11-21(4,25)20(2,3)14-23/h5-10,12,25H,11,13-14H2,1-4H3/t21-/m0/s1
• InChIKey: GMOYLVNGXAHTCY-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-3,3,4-trimethyl-1-(2-methyl-4-phenylpyridine-3-carbonyl)piperidin-4-ol
• IUPAC Traditional name: (4S)-3,3,4-trimethyl-1-(2-methyl-4-phenylpyridine-3-carbonyl)piperidin-4-ol
• Synonyms: (4S*)-3,3,4-trimethyl-1-[(2-methyl-4-phenylpyridin-3-yl)carbonyl]piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.5038805
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2966878
• LogD (pH = 7.4): 2.400952
• Log P: 2.4024727
• Molar Refractivity: 99.6224 cm^3
• Polarizability: 39.62357 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.42
• LOG S: -3.73
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 2