N-tert-butyl-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-4-carboxamide

• ChemBase ID: 430769
• Molecular Formular: C23H30N4O
• Molecular Mass: 378.5105
• Monoisotopic Mass: 378.2419616
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCC(C(=O)NC(C)(C)C)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1)NC(C)(C)C
• InChI: InChI=1S/C23H30N4O/c1-23(2,3)26-22(28)17-12-14-27(15-13-17)21-18-10-7-11-19(18)24-20(25-21)16-8-5-4-6-9-16/h4-6,8-9,17H,7,10-15H2,1-3H3,(H,26,28)
• InChIKey: NQDSKCQVGQDWDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-tert-butyl-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-4-carboxamide
• IUPAC Traditional name: N-tert-butyl-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-4-carboxamide
• Synonyms: N-(tert-butyl)-1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.481434
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.127506
• LogD (pH = 7.4): 4.514699
• Log P: 4.5228066
• Molar Refractivity: 124.2393 cm^3
• Polarizability: 43.491093 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.73
• LOG S: -6.75
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4