1-{1-[(5-chlorofuran-2-yl)methyl]pyrrolidin-3-yl}-4-methylpiperazine

• ChemBase ID: 496865
• Molecular Formular: C14H22ClN3O
• Molecular Mass: 283.79698
• Monoisotopic Mass: 283.14514002
• SMILES: N1(C2CN(Cc3oc(cc3)Cl)CC2)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C1CCN(C1)Cc1ccc(o1)Cl
• InChI: InChI=1S/C14H22ClN3O/c1-16-6-8-18(9-7-16)12-4-5-17(10-12)11-13-2-3-14(15)19-13/h2-3,12H,4-11H2,1H3
• InChIKey: PZSRQJOFORNUMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(5-chlorofuran-2-yl)methyl]pyrrolidin-3-yl}-4-methylpiperazine
• IUPAC Traditional name: 1-{1-[(5-chlorofuran-2-yl)methyl]pyrrolidin-3-yl}-4-methylpiperazine
• Synonyms: 1-{1-[(5-chloro-2-furyl)methyl]pyrrolidin-3-yl}-4-methylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -3.3484876
• LogD (pH = 7.4): -0.18255872
• Log P: 1.1079105
• Molar Refractivity: 78.4333 cm^3
• Polarizability: 30.679146 Å^3
• Polar Surface Area: 22.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.28
• LOG S: -0.5
• Polar Surface Area: 22.86 Å^2
• Rotatable Bonds: 3