(3R,4R)-3-methyl-1-[2-(3-methylphenyl)benzoyl]-4-(oxan-4-yl)piperidin-4-ol

• ChemBase ID: 709406
• Molecular Formular: C25H31NO3
• Molecular Mass: 393.51854
• Monoisotopic Mass: 393.23039386
• SMILES: N1(C(=O)c2c(c3cc(ccc3)C)cccc2)C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: Cc1cccc(c1)c1ccccc1C(=O)N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1
• InChI: InChI=1S/C25H31NO3/c1-18-6-5-7-20(16-18)22-8-3-4-9-23(22)24(27)26-13-12-25(28,19(2)17-26)21-10-14-29-15-11-21/h3-9,16,19,21,28H,10-15,17H2,1-2H3/t19-,25+/m1/s1
• InChIKey: QLULTJHDQVFQGB-CLOONOSVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-3-methyl-1-[2-(3-methylphenyl)benzoyl]-4-(oxan-4-yl)piperidin-4-ol
• IUPAC Traditional name: (3R,4R)-3-methyl-1-[2-(3-methylphenyl)benzoyl]-4-(oxan-4-yl)piperidin-4-ol
• Synonyms: (3R*,4R*)-3-methyl-1-[(3'-methylbiphenyl-2-yl)carbonyl]-4-(tetrahydro-2H-pyran-4-yl)piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.27137
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5748236
• LogD (pH = 7.4): 3.5748236
• Log P: 3.5748236
• Molar Refractivity: 116.431 cm^3
• Polarizability: 46.006386 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.84
• LOG S: -4.49
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3