3-{1-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]piperidin-4-yl}benzonitrile

• ChemBase ID: 717446
• Molecular Formular: C22H19N5O
• Molecular Mass: 369.41916
• Monoisotopic Mass: 369.15896025
• SMILES: C(=O)(N1CCC(c2cc(C#N)ccc2)CC1)c1cnc(nc1)c1cnccc1
• Canonical SMILES: N#Cc1cccc(c1)C1CCN(CC1)C(=O)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C22H19N5O/c23-12-16-3-1-4-18(11-16)17-6-9-27(10-7-17)22(28)20-14-25-21(26-15-20)19-5-2-8-24-13-19/h1-5,8,11,13-15,17H,6-7,9-10H2
• InChIKey: LPQBDWJRGJVVSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]piperidin-4-yl}benzonitrile
• IUPAC Traditional name: 3-{1-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]piperidin-4-yl}benzonitrile
• Synonyms: 3-{1-[(2-pyridin-3-ylpyrimidin-5-yl)carbonyl]piperidin-4-yl}benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.5188305
• LogD (pH = 7.4): 2.5270398
• Log P: 2.5271456
• Molar Refractivity: 117.3555 cm^3
• Polarizability: 40.66061 Å^3
• Polar Surface Area: 82.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.44
• LOG S: -3.39
• Polar Surface Area: 82.77 Å^2
• Rotatable Bonds: 3