1-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-3-[5-(4-methylphenyl)furan-2-yl]propan-1-one

• ChemBase ID: 693213
• Molecular Formular: C23H32N2O3
• Molecular Mass: 384.51178
• Monoisotopic Mass: 384.24129289
• SMILES: N1(C(=O)CCc2oc(cc2)c2ccc(cc2)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)CCc1ccc(o1)c1ccc(cc1)C
• InChI: InChI=1S/C23H32N2O3/c1-17-4-6-20(7-5-17)22-10-8-21(28-22)9-11-23(27)25-14-18(13-24(2)3)12-19(15-25)16-26/h4-8,10,18-19,26H,9,11-16H2,1-3H3/t18-,19+/m1/s1
• InChIKey: RGUPBWRHAKBTFV-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-3-[5-(4-methylphenyl)furan-2-yl]propan-1-one
• IUPAC Traditional name: 1-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-3-[5-(4-methylphenyl)furan-2-yl]propan-1-one
• Synonyms: ((3S*,5R*)-5-[(dimethylamino)methyl]-1-{3-[5-(4-methylphenyl)-2-furyl]propanoyl}piperidin-3-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.430077
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2043389
• LogD (pH = 7.4): 0.08388201
• Log P: 2.1797738
• Molar Refractivity: 112.6538 cm^3
• Polarizability: 44.64331 Å^3
• Polar Surface Area: 56.92 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.83
• LOG S: -4.85
• Polar Surface Area: 56.92 Å^2
• Rotatable Bonds: 7