2-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]pyridine-4-carbonitrile

• ChemBase ID: 606167
• Molecular Formular: C20H23N3O
• Molecular Mass: 321.41612
• Monoisotopic Mass: 321.18411237
• SMILES: N1(c2nccc(C#N)c2)CC(Cc2c(C)cccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)c1nccc(c1)C#N)Cc1ccccc1C
• InChI: InChI=1S/C20H23N3O/c1-16-5-2-3-6-18(16)12-20(15-24)8-4-10-23(14-20)19-11-17(13-21)7-9-22-19/h2-3,5-7,9,11,24H,4,8,10,12,14-15H2,1H3
• InChIKey: CEZARBRYKAITKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]pyridine-4-carbonitrile
• IUPAC Traditional name: 2-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]pyridine-4-carbonitrile
• Synonyms: 2-[3-(hydroxymethyl)-3-(2-methylbenzyl)piperidin-1-yl]isonicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.059681
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.718343
• LogD (pH = 7.4): 3.7185311
• Log P: 3.7185338
• Molar Refractivity: 96.8884 cm^3
• Polarizability: 36.468597 Å^3
• Polar Surface Area: 60.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.98
• LOG S: -4.35
• Polar Surface Area: 60.15 Å^2
• Rotatable Bonds: 4