1-{[4-(cyclopentyloxy)phenyl]methyl}-4-[2-(methylsulfanyl)ethyl]piperazine

• ChemBase ID: 398610
• Molecular Formular: C19H30N2OS
• Molecular Mass: 334.5193
• Monoisotopic Mass: 334.20788459
• SMILES: N1(Cc2ccc(OC3CCCC3)cc2)CCN(CC1)CCSC
• Canonical SMILES: CSCCN1CCN(CC1)Cc1ccc(cc1)OC1CCCC1
• InChI: InChI=1S/C19H30N2OS/c1-23-15-14-20-10-12-21(13-11-20)16-17-6-8-19(9-7-17)22-18-4-2-3-5-18/h6-9,18H,2-5,10-16H2,1H3
• InChIKey: VYSHEAWXPXTNGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[4-(cyclopentyloxy)phenyl]methyl}-4-[2-(methylsulfanyl)ethyl]piperazine
• IUPAC Traditional name: 1-{[4-(cyclopentyloxy)phenyl]methyl}-4-[2-(methylsulfanyl)ethyl]piperazine
• Synonyms: 1-[4-(cyclopentyloxy)benzyl]-4-[2-(methylthio)ethyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0210861
• LogD (pH = 7.4): 2.7923539
• Log P: 3.7511618
• Molar Refractivity: 100.6531 cm^3
• Polarizability: 39.62212 Å^3
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.2
• LOG S: -3.36
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 7