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

• ChemBase ID: 852268
• Molecular Formular: C23H21N5O
• Molecular Mass: 383.44574
• Monoisotopic Mass: 383.17461032
• SMILES: C(=O)(N1CCC(C#N)(CC1)c1ccccc1)c1cnc(nc1)Nc1ccccc1
• Canonical SMILES: N#CC1(CCN(CC1)C(=O)c1cnc(nc1)Nc1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H21N5O/c24-17-23(19-7-3-1-4-8-19)11-13-28(14-12-23)21(29)18-15-25-22(26-16-18)27-20-9-5-2-6-10-20/h1-10,15-16H,11-14H2,(H,25,26,27)
• InChIKey: YJHSUXWZVCYNEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-1-[2-(phenylamino)pyrimidine-5-carbonyl]piperidine-4-carbonitrile
• IUPAC Traditional name: 4-phenyl-1-[2-(phenylamino)pyrimidine-5-carbonyl]piperidine-4-carbonitrile
• Synonyms: 1-[(2-anilinopyrimidin-5-yl)carbonyl]-4-phenylpiperidine-4-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.812384
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.2873123
• LogD (pH = 7.4): 3.2873158
• Log P: 3.2873175
• Molar Refractivity: 111.9835 cm^3
• Polarizability: 41.85885 Å^3
• Polar Surface Area: 81.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.77
• LOG S: -3.77
• Polar Surface Area: 81.91 Å^2
• Rotatable Bonds: 4