1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-N-(piperidin-4-yl)piperidine-3-carboxamide

• ChemBase ID: 458635
• Molecular Formular: C24H31N5O
• Molecular Mass: 405.53584
• Monoisotopic Mass: 405.25286064
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CC(C(=O)NC2CCNCC2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)c1nc(nc2c1CCC2)c1ccccc1)NC1CCNCC1
• InChI: InChI=1S/C24H31N5O/c30-24(26-19-11-13-25-14-12-19)18-8-5-15-29(16-18)23-20-9-4-10-21(20)27-22(28-23)17-6-2-1-3-7-17/h1-3,6-7,18-19,25H,4-5,8-16H2,(H,26,30)
• InChIKey: JHVMXKHWBISREZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-N-(piperidin-4-yl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-N-(piperidin-4-yl)piperidine-3-carboxamide
• Synonyms: 1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-N-piperidin-4-ylpiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.526642
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.35180217
• LogD (pH = 7.4): 0.81365776
• Log P: 3.3797343
• Molar Refractivity: 130.4361 cm^3
• Polarizability: 46.12719 Å^3
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.43
• LOG S: -4.23
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 4