1-cyclopentyl-3-[2-(methylsulfanyl)benzoyl]piperidine

• ChemBase ID: 721653
• Molecular Formular: C18H25NOS
• Molecular Mass: 303.4622
• Monoisotopic Mass: 303.16568543
• SMILES: C(=O)(c1c(SC)cccc1)C1CN(C2CCCC2)CCC1
• Canonical SMILES: CSc1ccccc1C(=O)C1CCCN(C1)C1CCCC1
• InChI: InChI=1S/C18H25NOS/c1-21-17-11-5-4-10-16(17)18(20)14-7-6-12-19(13-14)15-8-2-3-9-15/h4-5,10-11,14-15H,2-3,6-9,12-13H2,1H3
• InChIKey: XOEIVUUUKKSYEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopentyl-3-[2-(methylsulfanyl)benzoyl]piperidine
• IUPAC Traditional name: 1-cyclopentyl-3-[2-(methylsulfanyl)benzoyl]piperidine
• Synonyms: (1-cyclopentyl-3-piperidinyl)[2-(methylthio)phenyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.190899
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2087843
• LogD (pH = 7.4): 2.9418921
• Log P: 4.156346
• Molar Refractivity: 91.2052 cm^3
• Polarizability: 35.614204 Å^3
• Polar Surface Area: 20.31 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: 4.31
• LOG S: -3.56
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3