1-{[2-(methylsulfanyl)phenyl]methyl}-4-(pyrrolidin-3-yl)piperazine

• ChemBase ID: 494276
• Molecular Formular: C16H25N3S
• Molecular Mass: 291.4548
• Monoisotopic Mass: 291.17691882
• SMILES: N1(CCN(Cc2c(SC)cccc2)CC1)C1CCNC1
• Canonical SMILES: CSc1ccccc1CN1CCN(CC1)C1CNCC1
• InChI: InChI=1S/C16H25N3S/c1-20-16-5-3-2-4-14(16)13-18-8-10-19(11-9-18)15-6-7-17-12-15/h2-5,15,17H,6-13H2,1H3
• InChIKey: KRTLIGSTNGNTBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(methylsulfanyl)phenyl]methyl}-4-(pyrrolidin-3-yl)piperazine
• IUPAC Traditional name: 1-{[2-(methylsulfanyl)phenyl]methyl}-4-(pyrrolidin-3-yl)piperazine
• Synonyms: 1-[2-(methylthio)benzyl]-4-pyrrolidin-3-ylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.583898
• LogD (pH = 7.4): -1.6076415
• Log P: 1.9737778
• Molar Refractivity: 88.7007 cm^3
• Polarizability: 34.943733 Å^3
• Polar Surface Area: 18.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.92
• LOG S: -1.1
• Polar Surface Area: 18.51 Å^2
• Rotatable Bonds: 4