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

• ChemBase ID: 701357
• Molecular Formular: C25H32N4O
• Molecular Mass: 404.54778
• Monoisotopic Mass: 404.25761166
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCC(C(=O)NC2CCCCC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1)NC1CCCCC1
• InChI: InChI=1S/C25H32N4O/c30-25(26-20-10-5-2-6-11-20)19-14-16-29(17-15-19)24-21-12-7-13-22(21)27-23(28-24)18-8-3-1-4-9-18/h1,3-4,8-9,19-20H,2,5-7,10-17H2,(H,26,30)
• InChIKey: XEJLNQCJYPHOCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.556405
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.9085073
• LogD (pH = 7.4): 5.2959776
• Log P: 5.304089
• Molar Refractivity: 131.4479 cm^3
• Polarizability: 46.446068 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.53
• LOG S: -6.81
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4