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

• ChemBase ID: 789528
• Molecular Formular: C17H26N2S
• Molecular Mass: 290.46674
• Monoisotopic Mass: 290.18166984
• SMILES: N1(CC(N2CCCC2)CCC1)Cc1cc(SC)ccc1
• Canonical SMILES: CSc1cccc(c1)CN1CCCC(C1)N1CCCC1
• InChI: InChI=1S/C17H26N2S/c1-20-17-8-4-6-15(12-17)13-18-9-5-7-16(14-18)19-10-2-3-11-19/h4,6,8,12,16H,2-3,5,7,9-11,13-14H2,1H3
• InChIKey: HMPOGVJIJDRSKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.27709728
• LogD (pH = 7.4): 0.8585099
• Log P: 3.4328663
• Molar Refractivity: 90.1309 cm^3
• Polarizability: 35.268837 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