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

• ChemBase ID: 321240
• Molecular Formular: C23H30N4O
• Molecular Mass: 378.5105
• Monoisotopic Mass: 378.2419616
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCC(C(=O)NC(CC)C)CC1
• Canonical SMILES: CCC(NC(=O)C1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1)C
• InChI: InChI=1S/C23H30N4O/c1-3-16(2)24-23(28)18-12-14-27(15-13-18)22-19-10-7-11-20(19)25-21(26-22)17-8-5-4-6-9-17/h4-6,8-9,16,18H,3,7,10-15H2,1-2H3,(H,24,28)
• InChIKey: QLVSKCZIXJKREU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.571098
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.4650717
• LogD (pH = 7.4): 4.852958
• Log P: 4.861075
• Molar Refractivity: 124.1251 cm^3
• Polarizability: 43.491093 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.86
• LOG S: -6.17
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4