4-methyl-1-[(3-phenyloxolan-3-yl)methyl]piperidine-4-carbonitrile

• ChemBase ID: 427749
• Molecular Formular: C18H24N2O
• Molecular Mass: 284.39596
• Monoisotopic Mass: 284.1888634
• SMILES: C1(CN2CCC(C#N)(CC2)C)(c2ccccc2)COCC1
• Canonical SMILES: N#CC1(C)CCN(CC1)CC1(COCC1)c1ccccc1
• InChI: InChI=1S/C18H24N2O/c1-17(13-19)7-10-20(11-8-17)14-18(9-12-21-15-18)16-5-3-2-4-6-16/h2-6H,7-12,14-15H2,1H3
• InChIKey: CTIZZYBIFJTJQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-1-[(3-phenyloxolan-3-yl)methyl]piperidine-4-carbonitrile
• IUPAC Traditional name: 4-methyl-1-[(3-phenyloxolan-3-yl)methyl]piperidine-4-carbonitrile
• Synonyms: 4-methyl-1-[(3-phenyltetrahydrofuran-3-yl)methyl]piperidine-4-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.5612804
• LogD (pH = 7.4): 1.1161727
• Log P: 2.5221736
• Molar Refractivity: 84.8819 cm^3
• Polarizability: 32.957928 Å^3
• Polar Surface Area: 36.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.49
• LOG S: -2.66
• Polar Surface Area: 36.26 Å^2
• Rotatable Bonds: 3