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

• ChemBase ID: 572733
• Molecular Formular: C18H19Cl2N3O
• Molecular Mass: 364.26896
• Monoisotopic Mass: 363.0905176
• SMILES: N1(C(=O)CCc2ccncc2)CCN(c2cc(c(cc2)Cl)Cl)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccc(c(c1)Cl)Cl)CCc1ccncc1
• InChI: InChI=1S/C18H19Cl2N3O/c19-16-3-2-15(13-17(16)20)22-9-11-23(12-10-22)18(24)4-1-14-5-7-21-8-6-14/h2-3,5-8,13H,1,4,9-12H2
• InChIKey: MJTPIPAJYYJHOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-(pyridin-4-yl)propan-1-one
• IUPAC Traditional name: 1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-(pyridin-4-yl)propan-1-one
• Synonyms: 1-(3,4-dichlorophenyl)-4-[3-(4-pyridinyl)propanoyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3080475
• LogD (pH = 7.4): 3.4228878
• Log P: 3.424629
• Molar Refractivity: 97.5835 cm^3
• Polarizability: 37.30316 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.22
• LOG S: -3.31
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4