1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-5-phenylpentane-1,5-dione

• ChemBase ID: 685107
• Molecular Formular: C22H31NO4
• Molecular Mass: 373.48584
• Monoisotopic Mass: 373.22530848
• SMILES: N1(C(=O)CCCC(=O)c2ccccc2)C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: O=C(N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1)CCCC(=O)c1ccccc1
• InChI: InChI=1S/C22H31NO4/c1-17-16-23(13-12-22(17,26)19-10-14-27-15-11-19)21(25)9-5-8-20(24)18-6-3-2-4-7-18/h2-4,6-7,17,19,26H,5,8-16H2,1H3/t17-,22+/m1/s1
• InChIKey: DPJXBLSNQRVVPQ-VGSWGCGISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-5-phenylpentane-1,5-dione
• IUPAC Traditional name: 1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-5-phenylpentane-1,5-dione
• Synonyms: 5-[(3R*,4R*)-4-hydroxy-3-methyl-4-(tetrahydro-2H-pyran-4-yl)piperidin-1-yl]-5-oxo-1-phenylpentan-1-one

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.265397
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5836726
• LogD (pH = 7.4): 1.5836729
• Log P: 1.583673
• Molar Refractivity: 104.8945 cm^3
• Polarizability: 40.911255 Å^3
• Polar Surface Area: 66.84 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1
• Log P: 2.07
• LOG S: -3.69
• Polar Surface Area: 66.84 Å^2