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

• ChemBase ID: 317687
• Molecular Formular: C23H30N4O2
• Molecular Mass: 394.5099
• Monoisotopic Mass: 394.23687622
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCC(C(=O)NCCCOC)CC1
• Canonical SMILES: COCCCNC(=O)C1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C23H30N4O2/c1-29-16-6-13-24-23(28)18-11-14-27(15-12-18)22-19-9-5-10-20(19)25-21(26-22)17-7-3-2-4-8-17/h2-4,7-8,18H,5-6,9-16H2,1H3,(H,24,28)
• InChIKey: CZFQBCSZMGINRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.580954
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.165684
• LogD (pH = 7.4): 3.5534616
• Log P: 3.561577
• Molar Refractivity: 126.3426 cm^3
• Polarizability: 44.17392 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.05
• LOG S: -5.83
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 6