2-{[4-(1-methoxypropan-2-yl)piperidin-1-yl]methyl}benzonitrile

• ChemBase ID: 469618
• Molecular Formular: C17H24N2O
• Molecular Mass: 272.38526
• Monoisotopic Mass: 272.1888634
• SMILES: N1(Cc2c(C#N)cccc2)CCC(CC1)C(COC)C
• Canonical SMILES: COCC(C1CCN(CC1)Cc1ccccc1C#N)C
• InChI: InChI=1S/C17H24N2O/c1-14(13-20-2)15-7-9-19(10-8-15)12-17-6-4-3-5-16(17)11-18/h3-6,14-15H,7-10,12-13H2,1-2H3
• InChIKey: ANWXWTVVSNGKPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(1-methoxypropan-2-yl)piperidin-1-yl]methyl}benzonitrile
• IUPAC Traditional name: 2-{[4-(1-methoxypropan-2-yl)piperidin-1-yl]methyl}benzonitrile
• Synonyms: 2-{[4-(2-methoxy-1-methylethyl)piperidin-1-yl]methyl}benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5621896
• LogD (pH = 7.4): 2.3107173
• Log P: 2.9241133
• Molar Refractivity: 82.7654 cm^3
• Polarizability: 32.076424 Å^3
• Polar Surface Area: 36.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.19
• LOG S: -2.31
• Polar Surface Area: 36.26 Å^2
• Rotatable Bonds: 5