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

• ChemBase ID: 393737
• Molecular Formular: C22H25N5
• Molecular Mass: 359.4674
• Monoisotopic Mass: 359.21099583
• SMILES: c1(N2CC(c3n(ccn3)Cc3ccccc3)CCC2)c2c(ncn1)CCC2
• Canonical SMILES: c1ccc(cc1)Cn1ccnc1C1CCCN(C1)c1ncnc2c1CCC2
• InChI: InChI=1S/C22H25N5/c1-2-6-17(7-3-1)14-27-13-11-23-21(27)18-8-5-12-26(15-18)22-19-9-4-10-20(19)24-16-25-22/h1-3,6-7,11,13,16,18H,4-5,8-10,12,14-15H2
• InChIKey: UVYDGSLBCZYBES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7737713
• LogD (pH = 7.4): 3.9020433
• Log P: 4.012192
• Molar Refractivity: 108.4688 cm^3
• Polarizability: 40.48135 Å^3
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.08
• LOG S: -4.45
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 4