4-[2-(4-chlorophenyl)morpholin-4-yl]butan-1-ol

• ChemBase ID: 839972
• Molecular Formular: C14H20ClNO2
• Molecular Mass: 269.7671
• Monoisotopic Mass: 269.11825657
• SMILES: N1(CC(c2ccc(cc2)Cl)OCC1)CCCCO
• Canonical SMILES: OCCCCN1CCOC(C1)c1ccc(cc1)Cl
• InChI: InChI=1S/C14H20ClNO2/c15-13-5-3-12(4-6-13)14-11-16(8-10-18-14)7-1-2-9-17/h3-6,14,17H,1-2,7-11H2
• InChIKey: QORDTPMOWFTPCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(4-chlorophenyl)morpholin-4-yl]butan-1-ol
• IUPAC Traditional name: 4-[2-(4-chlorophenyl)morpholin-4-yl]butan-1-ol
• Synonyms: 4-[2-(4-chlorophenyl)morpholin-4-yl]butan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.972566
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.655213
• LogD (pH = 7.4): 2.0754015
• Log P: 2.2471743
• Molar Refractivity: 73.9525 cm^3
• Polarizability: 29.027891 Å^3
• Polar Surface Area: 32.7 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: 2.13
• LOG S: -1.98
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 5