1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-(1-phenylpiperidin-4-yl)piperazine

• ChemBase ID: 704450
• Molecular Formular: C28H33N5
• Molecular Mass: 439.59512
• Monoisotopic Mass: 439.27359608
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCN(C2CCN(CC2)c2ccccc2)CC1
• Canonical SMILES: c1ccc(cc1)N1CCC(CC1)N1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C28H33N5/c1-3-8-22(9-4-1)27-29-26-13-7-12-25(26)28(30-27)33-20-18-32(19-21-33)24-14-16-31(17-15-24)23-10-5-2-6-11-23/h1-6,8-11,24H,7,12-21H2
• InChIKey: QRFIEYCYVDVOAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-(1-phenylpiperidin-4-yl)piperazine
• IUPAC Traditional name: 1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-(1-phenylpiperidin-4-yl)piperazine
• Synonyms: 2-phenyl-4-[4-(1-phenyl-4-piperidinyl)-1-piperazinyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.0356698
• LogD (pH = 7.4): 5.0942936
• Log P: 5.963681
• Molar Refractivity: 147.3326 cm^3
• Polarizability: 52.016922 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.84
• LOG S: -6.6
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 4