3-{[4-(pyridin-4-yl)piperidin-1-yl]methyl}benzonitrile

• ChemBase ID: 581373
• Molecular Formular: C18H19N3
• Molecular Mass: 277.36356
• Monoisotopic Mass: 277.15789762
• SMILES: N#Cc1cc(CN2CCC(CC2)c2ccncc2)ccc1
• Canonical SMILES: N#Cc1cccc(c1)CN1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C18H19N3/c19-13-15-2-1-3-16(12-15)14-21-10-6-18(7-11-21)17-4-8-20-9-5-17/h1-5,8-9,12,18H,6-7,10-11,14H2
• InChIKey: QHQDYVUBJIKLRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[4-(pyridin-4-yl)piperidin-1-yl]methyl}benzonitrile
• IUPAC Traditional name: 3-{[4-(pyridin-4-yl)piperidin-1-yl]methyl}benzonitrile
• Synonyms: 3-[(4-pyridin-4-ylpiperidin-1-yl)methyl]benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.16800064
• LogD (pH = 7.4): 1.6978256
• Log P: 2.8242555
• Molar Refractivity: 84.951 cm^3
• Polarizability: 32.650414 Å^3
• Polar Surface Area: 39.92 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: 2.51
• LOG S: -1.33
• Polar Surface Area: 39.92 Å^2
• Rotatable Bonds: 3