1-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-2-(3-methylphenoxy)ethan-1-one

• ChemBase ID: 522247
• Molecular Formular: C18H28N2O3
• Molecular Mass: 320.42652
• Monoisotopic Mass: 320.20999277
• SMILES: N1(C(=O)COc2cc(ccc2)C)C[C@H](C[C@@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1C[C@H](CN(C)C)CN(C1)C(=O)COc1cccc(c1)C
• InChI: InChI=1S/C18H28N2O3/c1-14-5-4-6-17(7-14)23-13-18(22)20-10-15(9-19(2)3)8-16(11-20)12-21/h4-7,15-16,21H,8-13H2,1-3H3/t15-,16+/m1/s1
• InChIKey: HBPRVJATOLFIDF-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-2-(3-methylphenoxy)ethan-1-one
• IUPAC Traditional name: 1-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-2-(3-methylphenoxy)ethanone
• Synonyms: {(3S*,5R*)-5-[(dimethylamino)methyl]-1-[(3-methylphenoxy)acetyl]piperidin-3-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.400389
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.4379091
• LogD (pH = 7.4): -1.1496881
• Log P: 0.9462033
• Molar Refractivity: 91.7344 cm^3
• Polarizability: 35.65173 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.89
• LOG S: -2.6
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 6