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

• ChemBase ID: 824279
• Molecular Formular: C23H28N4OS
• Molecular Mass: 408.55962
• Monoisotopic Mass: 408.19838254
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCC(C(=O)N2CCSCC2)CC1
• Canonical SMILES: O=C(N1CCSCC1)C1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C23H28N4OS/c28-23(27-13-15-29-16-14-27)18-9-11-26(12-10-18)22-19-7-4-8-20(19)24-21(25-22)17-5-2-1-3-6-17/h1-3,5-6,18H,4,7-16H2
• InChIKey: AVJWPPLEAYEKJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-4-carbonyl)thiomorpholine
• IUPAC Traditional name: 4-(1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-4-carbonyl)thiomorpholine
• Synonyms: 2-phenyl-4-[4-(4-thiomorpholinylcarbonyl)-1-piperidinyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.7586937
• LogD (pH = 7.4): 4.1466103
• Log P: 4.1547275
• Molar Refractivity: 130.6905 cm^3
• Polarizability: 45.81783 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.5
• LOG S: -5.87
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3