1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-(morpholin-3-yl)ethan-1-one

• ChemBase ID: 744804
• Molecular Formular: C16H21Cl2N3O2
• Molecular Mass: 358.26284
• Monoisotopic Mass: 357.10108229
• SMILES: C(=O)(N1CCN(c2cc(c(cc2)Cl)Cl)CC1)CC1NCCOC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccc(c(c1)Cl)Cl)CC1COCCN1
• InChI: InChI=1S/C16H21Cl2N3O2/c17-14-2-1-13(10-15(14)18)20-4-6-21(7-5-20)16(22)9-12-11-23-8-3-19-12/h1-2,10,12,19H,3-9,11H2
• InChIKey: UEMXRKFLMZTZJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-(morpholin-3-yl)ethan-1-one
• IUPAC Traditional name: 1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-(morpholin-3-yl)ethanone
• Synonyms: 3-{2-[4-(3,4-dichlorophenyl)-1-piperazinyl]-2-oxoethyl}morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.33852127
• LogD (pH = 7.4): 1.3780079
• Log P: 1.9501228
• Molar Refractivity: 91.9959 cm^3
• Polarizability: 35.66711 Å^3
• Polar Surface Area: 44.81 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: 1.39
• LOG S: -3.0
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 3