3-{1-[3-(1-methylpiperidin-3-yl)propanoyl]piperidin-4-yl}benzonitrile

• ChemBase ID: 782799
• Molecular Formular: C21H29N3O
• Molecular Mass: 339.47446
• Monoisotopic Mass: 339.23106256
• SMILES: N1(C(=O)CCC2CN(CCC2)C)CCC(c2cc(C#N)ccc2)CC1
• Canonical SMILES: N#Cc1cccc(c1)C1CCN(CC1)C(=O)CCC1CCCN(C1)C
• InChI: InChI=1S/C21H29N3O/c1-23-11-3-5-17(16-23)7-8-21(25)24-12-9-19(10-13-24)20-6-2-4-18(14-20)15-22/h2,4,6,14,17,19H,3,5,7-13,16H2,1H3
• InChIKey: AYOWSRJODHUCDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.50158197
• LogD (pH = 7.4): 1.0474821
• Log P: 2.7420988
• Molar Refractivity: 101.5919 cm^3
• Polarizability: 39.22401 Å^3
• Polar Surface Area: 47.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.94
• LOG S: -4.45
• Polar Surface Area: 47.34 Å^2
• Rotatable Bonds: 4