2-{[2-(3,4-dichlorophenyl)morpholin-4-yl]methyl}-3,5-dimethyl-1,4-dihydropyridin-4-one

• ChemBase ID: 674312
• Molecular Formular: C18H20Cl2N2O2
• Molecular Mass: 367.2696
• Monoisotopic Mass: 366.09018325
• SMILES: c1(c([nH]cc(c1=O)C)CN1CC(c2cc(c(cc2)Cl)Cl)OCC1)C
• Canonical SMILES: Clc1ccc(cc1Cl)C1OCCN(C1)Cc1[nH]cc(c(=O)c1C)C
• InChI: InChI=1S/C18H20Cl2N2O2/c1-11-8-21-16(12(2)18(11)23)9-22-5-6-24-17(10-22)13-3-4-14(19)15(20)7-13/h3-4,7-8,17H,5-6,9-10H2,1-2H3,(H,21,23)
• InChIKey: GNDYTZLZISKPKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(3,4-dichlorophenyl)morpholin-4-yl]methyl}-3,5-dimethyl-1,4-dihydropyridin-4-one
• IUPAC Traditional name: 2-{[2-(3,4-dichlorophenyl)morpholin-4-yl]methyl}-3,5-dimethyl-1H-pyridin-4-one
• Synonyms: 2-{[2-(3,4-dichlorophenyl)morpholin-4-yl]methyl}-3,5-dimethylpyridin-4(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.837843
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4758112
• LogD (pH = 7.4): 3.698857
• Log P: 3.702591
• Molar Refractivity: 98.3871 cm^3
• Polarizability: 37.68993 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.34
• LOG S: -3.72
• Polar Surface Area: 45.33 Å^2
• Rotatable Bonds: 3