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

• ChemBase ID: 653509
• Molecular Formular: C24H30N4O2
• Molecular Mass: 406.5206
• Monoisotopic Mass: 406.23687622
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CC(C(=O)N2CCCOCC2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)c1nc(nc2c1CCC2)c1ccccc1)N1CCOCCC1
• InChI: InChI=1S/C24H30N4O2/c29-24(27-13-6-15-30-16-14-27)19-9-5-12-28(17-19)23-20-10-4-11-21(20)25-22(26-23)18-7-2-1-3-8-18/h1-3,7-8,19H,4-6,9-17H2
• InChIKey: LIRRRFJCKVVAIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-3-carbonyl)-1,4-oxazepane
• IUPAC Traditional name: 4-(1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-3-carbonyl)-1,4-oxazepane
• Synonyms: 4-[3-(1,4-oxazepan-4-ylcarbonyl)piperidin-1-yl]-2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.377492
• LogD (pH = 7.4): 3.7615807
• Log P: 3.7695777
• Molar Refractivity: 129.1163 cm^3
• Polarizability: 45.28651 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.1
• LOG S: -4.81
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 3