(3R,4R)-4-(hydroxymethyl)-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidin-3-ol

• ChemBase ID: 498420
• Molecular Formular: C19H23N3O2
• Molecular Mass: 325.40482
• Monoisotopic Mass: 325.17902699
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1C[C@@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@@H]1O)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C19H23N3O2/c23-12-14-9-10-22(11-17(14)24)19-15-7-4-8-16(15)20-18(21-19)13-5-2-1-3-6-13/h1-3,5-6,14,17,23-24H,4,7-12H2/t14-,17+/m1/s1
• InChIKey: XDJOYXSRNDEBSO-PBHICJAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-(hydroxymethyl)-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-4-(hydroxymethyl)-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidin-3-ol
• Synonyms: (3R*,4R*)-4-(hydroxymethyl)-1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.437006
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.4864523
• LogD (pH = 7.4): 2.86168
• Log P: 2.869391
• Molar Refractivity: 105.1379 cm^3
• Polarizability: 36.144585 Å^3
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.51
• LOG S: -2.86
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 3