2-[4-(methylsulfanyl)phenyl]-1-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 496518
• Molecular Formular: C19H28N2OS
• Molecular Mass: 332.50342
• Monoisotopic Mass: 332.19223453
• SMILES: N1(C(=O)Cc2ccc(SC)cc2)CC(CN2CCCC2)CCC1
• Canonical SMILES: CSc1ccc(cc1)CC(=O)N1CCCC(C1)CN1CCCC1
• InChI: InChI=1S/C19H28N2OS/c1-23-18-8-6-16(7-9-18)13-19(22)21-12-4-5-17(15-21)14-20-10-2-3-11-20/h6-9,17H,2-5,10-15H2,1H3
• InChIKey: NLWXQXPJXIABIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(methylsulfanyl)phenyl]-1-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-[4-(methylsulfanyl)phenyl]-1-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
• Synonyms: 1-{[4-(methylthio)phenyl]acetyl}-3-(1-pyrrolidinylmethyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.6156024
• LogD (pH = 7.4): 0.49292663
• Log P: 2.8143818
• Molar Refractivity: 99.4514 cm^3
• Polarizability: 38.597374 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: 4.4
• LOG S: -3.08
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4