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

• ChemBase ID: 793478
• Molecular Formular: C20H24N2O2
• Molecular Mass: 324.41676
• Monoisotopic Mass: 324.18377802
• SMILES: c1(C(=O)N2C[C@H]([C@](CC2)(O)C)C)c(c2ccccc2)ccnc1C
• Canonical SMILES: C[C@@H]1CN(CC[C@]1(C)O)C(=O)c1c(C)nccc1c1ccccc1
• InChI: InChI=1S/C20H24N2O2/c1-14-13-22(12-10-20(14,3)24)19(23)18-15(2)21-11-9-17(18)16-7-5-4-6-8-16/h4-9,11,14,24H,10,12-13H2,1-3H3/t14-,20+/m1/s1
• InChIKey: UVASVNOXHIQLPT-VLIAUNLRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): 1.8043228
• LogD (pH = 7.4): 1.9086004
• Log P: 1.9101212
• Molar Refractivity: 95.2795 cm^3
• Polarizability: 37.778145 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 14.716353
• H Acceptors: 3

供应商提供(Chembridge)

• H Donor: 1
• Log P: 1.88
• LOG S: -3.17
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 2
• H Acceptors: 3