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

• ChemBase ID: 864392
• Molecular Formular: C23H28N4O
• Molecular Mass: 376.49462
• Monoisotopic Mass: 376.22631154
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CC(C(=O)N2CCCC2)CCC1
• Canonical SMILES: O=C(N1CCCC1)C1CCCN(C1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C23H28N4O/c28-23(26-13-4-5-14-26)18-10-7-15-27(16-18)22-19-11-6-12-20(19)24-21(25-22)17-8-2-1-3-9-17/h1-3,8-9,18H,4-7,10-16H2
• InChIKey: BGXZBEOPFQNESP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-3-(pyrrolidine-1-carbonyl)piperidine
• IUPAC Traditional name: 1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-3-(pyrrolidine-1-carbonyl)piperidine
• Synonyms: 2-phenyl-4-[3-(1-pyrrolidinylcarbonyl)-1-piperidinyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.9719067
• LogD (pH = 7.4): 4.356188
• Log P: 4.3641872
• Molar Refractivity: 122.7174 cm^3
• Polarizability: 42.758152 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.08
• LOG S: -5.39
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3