2-(4-chlorophenyl)-4-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}morpholine

• ChemBase ID: 671677
• Molecular Formular: C17H18ClN3O
• Molecular Mass: 315.79732
• Monoisotopic Mass: 315.11383989
• SMILES: c1(N2CC(c3ccc(cc3)Cl)OCC2)c2c(ncn1)CCC2
• Canonical SMILES: Clc1ccc(cc1)C1OCCN(C1)c1ncnc2c1CCC2
• InChI: InChI=1S/C17H18ClN3O/c18-13-6-4-12(5-7-13)16-10-21(8-9-22-16)17-14-2-1-3-15(14)19-11-20-17/h4-7,11,16H,1-3,8-10H2
• InChIKey: DOWGUQZLJDUXNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)-4-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}morpholine
• IUPAC Traditional name: 2-(4-chlorophenyl)-4-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}morpholine
• Synonyms: 4-[2-(4-chlorophenyl)morpholin-4-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5035508
• LogD (pH = 7.4): 3.7981517
• Log P: 3.8036227
• Molar Refractivity: 88.0839 cm^3
• Polarizability: 33.102757 Å^3
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.31
• LOG S: -4.33
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 2