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

• ChemBase ID: 405022
• Molecular Formular: C16H21Cl2N3O2
• Molecular Mass: 358.26284
• Monoisotopic Mass: 357.10108229
• SMILES: N1(C(=O)CN2CCNCC2)CC(c2cc(c(cc2)Cl)Cl)OCC1
• Canonical SMILES: O=C(N1CCOC(C1)c1ccc(c(c1)Cl)Cl)CN1CCNCC1
• InChI: InChI=1S/C16H21Cl2N3O2/c17-13-2-1-12(9-14(13)18)15-10-21(7-8-23-15)16(22)11-20-5-3-19-4-6-20/h1-2,9,15,19H,3-8,10-11H2
• InChIKey: WZORWEKVOOPGRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4780214
• LogD (pH = 7.4): 0.023571592
• Log P: 1.546463
• Molar Refractivity: 91.4106 cm^3
• Polarizability: 36.043392 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: 4
• H Donor: 1
• Log P: 2.88
• LOG S: -4.27
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 3