1-[2-(2-hydroxyphenyl)acetyl]-3-methylpiperidine-3-carbonitrile

• ChemBase ID: 634096
• Molecular Formular: C15H18N2O2
• Molecular Mass: 258.31562
• Monoisotopic Mass: 258.13682783
• SMILES: N1(C(=O)Cc2c(O)cccc2)CC(C#N)(CCC1)C
• Canonical SMILES: N#CC1(C)CCCN(C1)C(=O)Cc1ccccc1O
• InChI: InChI=1S/C15H18N2O2/c1-15(10-16)7-4-8-17(11-15)14(19)9-12-5-2-3-6-13(12)18/h2-3,5-6,18H,4,7-9,11H2,1H3
• InChIKey: VEKRYWQSTZYQES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2-hydroxyphenyl)acetyl]-3-methylpiperidine-3-carbonitrile
• IUPAC Traditional name: 1-[2-(2-hydroxyphenyl)acetyl]-3-methylpiperidine-3-carbonitrile
• Synonyms: 1-[(2-hydroxyphenyl)acetyl]-3-methylpiperidine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.286105
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7907488
• LogD (pH = 7.4): 1.7852447
• Log P: 1.7908195
• Molar Refractivity: 72.6703 cm^3
• Polarizability: 27.828135 Å^3
• Polar Surface Area: 64.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.12
• LOG S: -1.73
• Polar Surface Area: 64.33 Å^2
• Rotatable Bonds: 2