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

• ChemBase ID: 865217
• Molecular Formular: C17H26N2S
• Molecular Mass: 290.46674
• Monoisotopic Mass: 290.18166984
• SMILES: N1(CC(N2CCCC2)CCC1)Cc1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)CN1CCCC(C1)N1CCCC1
• InChI: InChI=1S/C17H26N2S/c1-20-17-8-6-15(7-9-17)13-18-10-4-5-16(14-18)19-11-2-3-12-19/h6-9,16H,2-5,10-14H2,1H3
• InChIKey: AGIYVLPBEIUUPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.24804318
• LogD (pH = 7.4): 0.84731376
• Log P: 3.4328663
• Molar Refractivity: 90.1309 cm^3
• Polarizability: 35.268665 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.76
• LOG S: -2.0
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 3