3-{[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]methyl}benzonitrile

• ChemBase ID: 360410
• Molecular Formular: C17H25N3O
• Molecular Mass: 287.3999
• Monoisotopic Mass: 287.19976244
• SMILES: N1(C[C@H](C[C@@H](C1)CO)CN(C)C)Cc1cc(C#N)ccc1
• Canonical SMILES: OC[C@H]1C[C@H](CN(C)C)CN(C1)Cc1cccc(c1)C#N
• InChI: InChI=1S/C17H25N3O/c1-19(2)9-16-7-17(13-21)12-20(11-16)10-15-5-3-4-14(6-15)8-18/h3-6,16-17,21H,7,9-13H2,1-2H3/t16-,17+/m1/s1
• InChIKey: URGDUEOYPAMZOJ-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]methyl}benzonitrile
• IUPAC Traditional name: 3-{[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]methyl}benzonitrile
• Synonyms: 3-{[(3R*,5S*)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]methyl}benzonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.430896
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.7420766
• LogD (pH = 7.4): -1.3985327
• Log P: 1.2695533
• Molar Refractivity: 86.7941 cm^3
• Polarizability: 33.525303 Å^3
• Polar Surface Area: 50.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.54
• LOG S: -1.6
• Polar Surface Area: 50.5 Å^2
• Rotatable Bonds: 5