1-(2-chlorophenyl)-4-{3-[methyl(1-methylpyrrolidin-3-yl)amino]propanoyl}piperazin-2-one

• ChemBase ID: 846765
• Molecular Formular: C19H27ClN4O2
• Molecular Mass: 378.89628
• Monoisotopic Mass: 378.1822538
• SMILES: N1(C(=O)CN(C(=O)CCN(C2CN(CC2)C)C)CC1)c1c(Cl)cccc1
• Canonical SMILES: CN1CCC(C1)N(CCC(=O)N1CCN(C(=O)C1)c1ccccc1Cl)C
• InChI: InChI=1S/C19H27ClN4O2/c1-21-9-7-15(13-21)22(2)10-8-18(25)23-11-12-24(19(26)14-23)17-6-4-3-5-16(17)20/h3-6,15H,7-14H2,1-2H3
• InChIKey: IFIVGIJONFWDBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chlorophenyl)-4-{3-[methyl(1-methylpyrrolidin-3-yl)amino]propanoyl}piperazin-2-one
• IUPAC Traditional name: 1-(2-chlorophenyl)-4-{3-[methyl(1-methylpyrrolidin-3-yl)amino]propanoyl}piperazin-2-one
• Synonyms: 1-(2-chlorophenyl)-4-[N-methyl-N-(1-methyl-3-pyrrolidinyl)-beta-alanyl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.271286
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.9995637
• LogD (pH = 7.4): -1.5496804
• Log P: 0.72129244
• Molar Refractivity: 103.287 cm^3
• Polarizability: 40.15981 Å^3
• Polar Surface Area: 47.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.23
• LOG S: -3.01
• Polar Surface Area: 47.1 Å^2
• Rotatable Bonds: 5