1-[(1-{[2-(methylsulfanyl)phenyl]methyl}piperidin-4-yl)methyl]pyrrolidin-2-one

• ChemBase ID: 706462
• Molecular Formular: C18H26N2OS
• Molecular Mass: 318.47684
• Monoisotopic Mass: 318.17658446
• SMILES: N1(C(=O)CCC1)CC1CCN(Cc2c(SC)cccc2)CC1
• Canonical SMILES: CSc1ccccc1CN1CCC(CC1)CN1CCCC1=O
• InChI: InChI=1S/C18H26N2OS/c1-22-17-6-3-2-5-16(17)14-19-11-8-15(9-12-19)13-20-10-4-7-18(20)21/h2-3,5-6,15H,4,7-14H2,1H3
• InChIKey: WYGGXUOFZHTQMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-{[2-(methylsulfanyl)phenyl]methyl}piperidin-4-yl)methyl]pyrrolidin-2-one
• IUPAC Traditional name: 1-[(1-{[2-(methylsulfanyl)phenyl]methyl}piperidin-4-yl)methyl]pyrrolidin-2-one
• Synonyms: 1-({1-[2-(methylthio)benzyl]-4-piperidinyl}methyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.53412
• LogD (pH = 7.4): 1.1741636
• Log P: 2.484164
• Molar Refractivity: 94.7952 cm^3
• Polarizability: 36.753193 Å^3
• Polar Surface Area: 23.55 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: 2.39
• LOG S: -3.56
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 5