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

• ChemBase ID: 338941
• Molecular Formular: C23H30N4O2
• Molecular Mass: 394.5099
• Monoisotopic Mass: 394.23687622
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCC(C(=O)NCC(O)CC)CC1
• Canonical SMILES: CCC(CNC(=O)C1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1)O
• InChI: InChI=1S/C23H30N4O2/c1-2-18(28)15-24-23(29)17-11-13-27(14-12-17)22-19-9-6-10-20(19)25-21(26-22)16-7-4-3-5-8-16/h3-5,7-8,17-18,28H,2,6,9-15H2,1H3,(H,24,29)
• InChIKey: TXGNJHHYZVNFCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.790061
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.423309
• LogD (pH = 7.4): 3.8112288
• Log P: 3.819346
• Molar Refractivity: 125.6688 cm^3
• Polarizability: 44.100914 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.01
• LOG S: -5.53
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 5