1-(3-methylbut-2-en-1-yl)-3-[2-(methylsulfanyl)benzoyl]piperidine

• ChemBase ID: 487743
• Molecular Formular: C18H25NOS
• Molecular Mass: 303.4622
• Monoisotopic Mass: 303.16568543
• SMILES: C(=O)(c1c(SC)cccc1)C1CN(CC=C(C)C)CCC1
• Canonical SMILES: CSc1ccccc1C(=O)C1CCCN(C1)CC=C(C)C
• InChI: InChI=1S/C18H25NOS/c1-14(2)10-12-19-11-6-7-15(13-19)18(20)16-8-4-5-9-17(16)21-3/h4-5,8-10,15H,6-7,11-13H2,1-3H3
• InChIKey: GXRVLDPMNOIEEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methylbut-2-en-1-yl)-3-[2-(methylsulfanyl)benzoyl]piperidine
• IUPAC Traditional name: 1-(3-methylbut-2-en-1-yl)-3-[2-(methylsulfanyl)benzoyl]piperidine
• Synonyms: [1-(3-methyl-2-buten-1-yl)-3-piperidinyl][2-(methylthio)phenyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.19043
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0111394
• LogD (pH = 7.4): 3.7074103
• Log P: 4.16289
• Molar Refractivity: 93.9102 cm^3
• Polarizability: 36.115513 Å^3
• Polar Surface Area: 20.31 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: 4.63
• LOG S: -3.62
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 4