N-(1-benzoylpiperidin-3-yl)pyrimidin-2-amine

• ChemBase ID: 397865
• Molecular Formular: C16H18N4O
• Molecular Mass: 282.34032
• Monoisotopic Mass: 282.14806122
• SMILES: N1(C(=O)c2ccccc2)CC(Nc2ncccn2)CCC1
• Canonical SMILES: O=C(c1ccccc1)N1CCCC(C1)Nc1ncccn1
• InChI: InChI=1S/C16H18N4O/c21-15(13-6-2-1-3-7-13)20-11-4-8-14(12-20)19-16-17-9-5-10-18-16/h1-3,5-7,9-10,14H,4,8,11-12H2,(H,17,18,19)
• InChIKey: AFHLNHVLMPRCBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzoylpiperidin-3-yl)pyrimidin-2-amine
• IUPAC Traditional name: N-(1-benzoylpiperidin-3-yl)pyrimidin-2-amine
• Synonyms: N-(1-benzoylpiperidin-3-yl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.684947
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7634242
• LogD (pH = 7.4): 1.7665375
• Log P: 1.7665775
• Molar Refractivity: 83.0341 cm^3
• Polarizability: 30.583534 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.97
• LOG S: -2.63
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 3