1-(2-methyl-1-benzofuran-7-carbonyl)-3-[(methylsulfanyl)methyl]piperidine

• ChemBase ID: 574602
• Molecular Formular: C17H21NO2S
• Molecular Mass: 303.41914
• Monoisotopic Mass: 303.12929992
• SMILES: c1(C(=O)N2CC(CSC)CCC2)c2oc(cc2ccc1)C
• Canonical SMILES: CSCC1CCCN(C1)C(=O)c1cccc2c1oc(c2)C
• InChI: InChI=1S/C17H21NO2S/c1-12-9-14-6-3-7-15(16(14)20-12)17(19)18-8-4-5-13(10-18)11-21-2/h3,6-7,9,13H,4-5,8,10-11H2,1-2H3
• InChIKey: PPAWZCKXDJIRMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methyl-1-benzofuran-7-carbonyl)-3-[(methylsulfanyl)methyl]piperidine
• IUPAC Traditional name: 1-(2-methyl-1-benzofuran-7-carbonyl)-3-[(methylsulfanyl)methyl]piperidine
• Synonyms: 1-[(2-methyl-1-benzofuran-7-yl)carbonyl]-3-[(methylthio)methyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0885186
• LogD (pH = 7.4): 3.0885186
• Log P: 3.0885186
• Molar Refractivity: 88.0437 cm^3
• Polarizability: 34.53363 Å^3
• Polar Surface Area: 33.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.7
• LOG S: -3.72
• Polar Surface Area: 33.45 Å^2
• Rotatable Bonds: 3