1-(2-chlorophenyl)-4-(2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}acetyl)piperazin-2-one

• ChemBase ID: 849692
• Molecular Formular: C18H24ClN3O2S
• Molecular Mass: 381.92006
• Monoisotopic Mass: 381.1277757
• SMILES: N1(C(=O)CN(C(=O)CSCCN2CCCC2)CC1)c1c(Cl)cccc1
• Canonical SMILES: O=C(N1CCN(C(=O)C1)c1ccccc1Cl)CSCCN1CCCC1
• InChI: InChI=1S/C18H24ClN3O2S/c19-15-5-1-2-6-16(15)22-10-9-21(13-17(22)23)18(24)14-25-12-11-20-7-3-4-8-20/h1-2,5-6H,3-4,7-14H2
• InChIKey: ONLJMVZXIRVPHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chlorophenyl)-4-(2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}acetyl)piperazin-2-one
• IUPAC Traditional name: 1-(2-chlorophenyl)-4-(2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}acetyl)piperazin-2-one
• Synonyms: 1-(2-chlorophenyl)-4-({[2-(1-pyrrolidinyl)ethyl]thio}acetyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.270342
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.7265759
• LogD (pH = 7.4): -0.0777533
• Log P: 1.404266
• Molar Refractivity: 102.8164 cm^3
• Polarizability: 39.862476 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.99
• LOG S: -4.54
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 6