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

• ChemBase ID: 698012
• Molecular Formular: C16H22Cl2N2O2
• Molecular Mass: 345.26408
• Monoisotopic Mass: 344.10583331
• SMILES: N1(C(=O)CCCCCN)CC(c2cc(c(cc2)Cl)Cl)OCC1
• Canonical SMILES: NCCCCCC(=O)N1CCOC(C1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C16H22Cl2N2O2/c17-13-6-5-12(10-14(13)18)15-11-20(8-9-22-15)16(21)4-2-1-3-7-19/h5-6,10,15H,1-4,7-9,11,19H2
• InChIKey: TZWQWLXJUWTXBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 1
• Log P: 2.97
• LOG S: -4.25
• Polar Surface Area: 55.56 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.34241393
• LogD (pH = 7.4): 0.07736641
• Log P: 2.6815743
• Molar Refractivity: 89.2423 cm^3
• Polarizability: 35.23117 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 6