4-[(6-chloropyridin-3-yl)methyl]-2-(3,4-dichlorophenyl)morpholine

• ChemBase ID: 724565
• Molecular Formular: C16H15Cl3N2O
• Molecular Mass: 357.6621
• Monoisotopic Mass: 356.02499615
• SMILES: N1(CC(c2cc(c(cc2)Cl)Cl)OCC1)Cc1cnc(Cl)cc1
• Canonical SMILES: Clc1ccc(cn1)CN1CCOC(C1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C16H15Cl3N2O/c17-13-3-2-12(7-14(13)18)15-10-21(5-6-22-15)9-11-1-4-16(19)20-8-11/h1-4,7-8,15H,5-6,9-10H2
• InChIKey: ZSFSYODTHZMUBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(6-chloropyridin-3-yl)methyl]-2-(3,4-dichlorophenyl)morpholine
• IUPAC Traditional name: 4-[(6-chloropyridin-3-yl)methyl]-2-(3,4-dichlorophenyl)morpholine
• Synonyms: 4-[(6-chloropyridin-3-yl)methyl]-2-(3,4-dichlorophenyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.113813
• LogD (pH = 7.4): 4.292199
• Log P: 4.295021
• Molar Refractivity: 91.2768 cm^3
• Polarizability: 35.440567 Å^3
• Polar Surface Area: 25.36 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: 3.42
• LOG S: -3.72
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 3