1-(2,3-dihydro-1H-inden-2-yl)-4-[3-(methylsulfanyl)butyl]piperazine

• ChemBase ID: 700107
• Molecular Formular: C18H28N2S
• Molecular Mass: 304.49332
• Monoisotopic Mass: 304.19731991
• SMILES: N1(C2Cc3c(C2)cccc3)CCN(CCC(SC)C)CC1
• Canonical SMILES: CSC(CCN1CCN(CC1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C18H28N2S/c1-15(21-2)7-8-19-9-11-20(12-10-19)18-13-16-5-3-4-6-17(16)14-18/h3-6,15,18H,7-14H2,1-2H3
• InChIKey: LUGTXZFJUMZXAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1H-inden-2-yl)-4-[3-(methylsulfanyl)butyl]piperazine
• IUPAC Traditional name: 1-(2,3-dihydro-1H-inden-2-yl)-4-[3-(methylsulfanyl)butyl]piperazine
• Synonyms: 1-(2,3-dihydro-1H-inden-2-yl)-4-[3-(methylthio)butyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.23358226
• LogD (pH = 7.4): 1.7983735
• Log P: 3.4711123
• Molar Refractivity: 94.6909 cm^3
• Polarizability: 36.975845 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.13
• LOG S: -3.09
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 5