1-[2-(3,4-dichlorophenyl)morpholin-4-yl]-3-(pyridin-3-yl)propan-1-one

• ChemBase ID: 511385
• Molecular Formular: C18H18Cl2N2O2
• Molecular Mass: 365.25372
• Monoisotopic Mass: 364.07453319
• SMILES: N1(C(=O)CCc2cnccc2)CC(c2cc(c(cc2)Cl)Cl)OCC1
• Canonical SMILES: O=C(N1CCOC(C1)c1ccc(c(c1)Cl)Cl)CCc1cccnc1
• InChI: InChI=1S/C18H18Cl2N2O2/c19-15-5-4-14(10-16(15)20)17-12-22(8-9-24-17)18(23)6-3-13-2-1-7-21-11-13/h1-2,4-5,7,10-11,17H,3,6,8-9,12H2
• InChIKey: XCDCTPWTKVKYTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(3,4-dichlorophenyl)morpholin-4-yl]-3-(pyridin-3-yl)propan-1-one
• IUPAC Traditional name: 1-[2-(3,4-dichlorophenyl)morpholin-4-yl]-3-(pyridin-3-yl)propan-1-one
• Synonyms: 2-(3,4-dichlorophenyl)-4-(3-pyridin-3-ylpropanoyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1602173
• LogD (pH = 7.4): 3.2508068
• Log P: 3.2521288
• Molar Refractivity: 94.3922 cm^3
• Polarizability: 36.872818 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.53
• LOG S: -3.58
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 4