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

• ChemBase ID: 570289
• Molecular Formular: C22H28N4O2
• Molecular Mass: 380.48332
• Monoisotopic Mass: 380.22122616
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CC(C(=O)NCCCO)CCC1
• Canonical SMILES: OCCCNC(=O)C1CCCN(C1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C22H28N4O2/c27-14-6-12-23-22(28)17-9-5-13-26(15-17)21-18-10-4-11-19(18)24-20(25-21)16-7-2-1-3-8-16/h1-3,7-8,17,27H,4-6,9-15H2,(H,23,28)
• InChIKey: NQSNNJCHPXIAEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-hydroxypropyl)-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-3-carboxamide
• IUPAC Traditional name: N-(3-hydroxypropyl)-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-3-carboxamide
• Synonyms: N-(3-hydroxypropyl)-1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.402036
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.7421753
• LogD (pH = 7.4): 3.1266356
• Log P: 3.1346374
• Molar Refractivity: 121.4374 cm^3
• Polarizability: 42.258812 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.32
• LOG S: -5.33
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 6