6-[2-(3,4-dichlorophenyl)morpholin-4-yl]hexan-1-ol

• ChemBase ID: 654084
• Molecular Formular: C16H23Cl2NO2
• Molecular Mass: 332.26532
• Monoisotopic Mass: 331.11058434
• SMILES: c1(C2CN(CCO2)CCCCCCO)cc(c(cc1)Cl)Cl
• Canonical SMILES: OCCCCCCN1CCOC(C1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C16H23Cl2NO2/c17-14-6-5-13(11-15(14)18)16-12-19(8-10-21-16)7-3-1-2-4-9-20/h5-6,11,16,20H,1-4,7-10,12H2
• InChIKey: FIRMLHCAAYYCLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[2-(3,4-dichlorophenyl)morpholin-4-yl]hexan-1-ol
• IUPAC Traditional name: 6-[2-(3,4-dichlorophenyl)morpholin-4-yl]hexan-1-ol
• Synonyms: 6-[2-(3,4-dichlorophenyl)morpholin-4-yl]hexan-1-ol

CALCULATED PROPERTIES

JChem

• Polarizability: 34.62442 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 16.843943
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.595954
• LogD (pH = 7.4): 3.6745448
• Log P: 3.7403562
• Molar Refractivity: 87.9593 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 7
• H Acceptors: 3
• H Donor: 1
• Log P: 3.36
• LOG S: -3.48