4-phenyl-1-[2-(pyridin-4-yl)pyrimidine-5-carbonyl]piperidine-4-carbonitrile

• ChemBase ID: 448557
• Molecular Formular: C22H19N5O
• Molecular Mass: 369.41916
• Monoisotopic Mass: 369.15896025
• SMILES: C(=O)(N1CCC(C#N)(CC1)c1ccccc1)c1cnc(nc1)c1ccncc1
• Canonical SMILES: N#CC1(CCN(CC1)C(=O)c1cnc(nc1)c1ccncc1)c1ccccc1
• InChI: InChI=1S/C22H19N5O/c23-16-22(19-4-2-1-3-5-19)8-12-27(13-9-22)21(28)18-14-25-20(26-15-18)17-6-10-24-11-7-17/h1-7,10-11,14-15H,8-9,12-13H2
• InChIKey: SSWVJHDYLJMNPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-1-[2-(pyridin-4-yl)pyrimidine-5-carbonyl]piperidine-4-carbonitrile
• IUPAC Traditional name: 4-phenyl-1-[2-(pyridin-4-yl)pyrimidine-5-carbonyl]piperidine-4-carbonitrile
• Synonyms: 4-phenyl-1-{[2-(4-pyridinyl)-5-pyrimidinyl]carbonyl}-4-piperidinecarbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.2005107
• LogD (pH = 7.4): 2.202431
• Log P: 2.2024555
• Molar Refractivity: 116.8055 cm^3
• Polarizability: 40.510174 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: 0.9
• LOG S: -2.93
• Polar Surface Area: 82.77 Å^2
• Rotatable Bonds: 3