4-(1H-imidazol-1-ylmethyl)-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidin-4-ol

• ChemBase ID: 654107
• Molecular Formular: C22H25N5O
• Molecular Mass: 375.4668
• Monoisotopic Mass: 375.20591045
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCC(CC1)(Cn1cncc1)O
• Canonical SMILES: OC1(CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1)Cn1cncc1
• InChI: InChI=1S/C22H25N5O/c28-22(15-26-14-11-23-16-26)9-12-27(13-10-22)21-18-7-4-8-19(18)24-20(25-21)17-5-2-1-3-6-17/h1-3,5-6,11,14,16,28H,4,7-10,12-13,15H2
• InChIKey: QYVBKWQUHHPAGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-imidazol-1-ylmethyl)-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidin-4-ol
• IUPAC Traditional name: 4-(imidazol-1-ylmethyl)-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidin-4-ol
• Synonyms: 4-(1H-imidazol-1-ylmethyl)-1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidin-4-ol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -3.99
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: 2.4

JChem

• Molar Refractivity: 120.8873 cm^3
• Polarizability: 41.855293 Å^3
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.251738
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0570776
• LogD (pH = 7.4): 3.0160382
• Log P: 3.0969443