3-{[5-(1-acetylpiperidin-2-yl)-1,2,3,6-tetrahydropyridin-1-yl]methyl}benzonitrile

• ChemBase ID: 436033
• Molecular Formular: C20H25N3O
• Molecular Mass: 323.432
• Monoisotopic Mass: 323.19976244
• SMILES: N1(C(C2=CCCN(C2)Cc2cc(C#N)ccc2)CCCC1)C(=O)C
• Canonical SMILES: N#Cc1cccc(c1)CN1CCC=C(C1)C1CCCCN1C(=O)C
• InChI: InChI=1S/C20H25N3O/c1-16(24)23-11-3-2-9-20(23)19-8-5-10-22(15-19)14-18-7-4-6-17(12-18)13-21/h4,6-8,12,20H,2-3,5,9-11,14-15H2,1H3
• InChIKey: NOMGQTNDCLEJNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[5-(1-acetylpiperidin-2-yl)-1,2,3,6-tetrahydropyridin-1-yl]methyl}benzonitrile
• IUPAC Traditional name: 3-{[3-(1-acetylpiperidin-2-yl)-5,6-dihydro-2H-pyridin-1-yl]methyl}benzonitrile
• Synonyms: 3-{[5-(1-acetylpiperidin-2-yl)-3,6-dihydropyridin-1(2H)-yl]methyl}benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.2313895
• LogD (pH = 7.4): 1.5313004
• Log P: 2.223455
• Molar Refractivity: 97.2938 cm^3
• Polarizability: 37.1396 Å^3
• Polar Surface Area: 47.34 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: 1.5
• LOG S: -3.1
• Polar Surface Area: 47.34 Å^2
• Rotatable Bonds: 3