1-(1-benzofuran-2-ylmethyl)-3-(methanesulfonylmethyl)piperidine

• ChemBase ID: 825264
• Molecular Formular: C16H21NO3S
• Molecular Mass: 307.40784
• Monoisotopic Mass: 307.12421454
• SMILES: S(=O)(=O)(CC1CN(Cc2oc3c(c2)cccc3)CCC1)C
• Canonical SMILES: CS(=O)(=O)CC1CCCN(C1)Cc1cc2c(o1)cccc2
• InChI: InChI=1S/C16H21NO3S/c1-21(18,19)12-13-5-4-8-17(10-13)11-15-9-14-6-2-3-7-16(14)20-15/h2-3,6-7,9,13H,4-5,8,10-12H2,1H3
• InChIKey: LDXOWGOYASGCIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-benzofuran-2-ylmethyl)-3-(methanesulfonylmethyl)piperidine
• IUPAC Traditional name: 1-(1-benzofuran-2-ylmethyl)-3-(methanesulfonylmethyl)piperidine
• Synonyms: 1-(1-benzofuran-2-ylmethyl)-3-[(methylsulfonyl)methyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.54556894
• LogD (pH = 7.4): 0.96014947
• Log P: 1.1837788
• Molar Refractivity: 83.9515 cm^3
• Polarizability: 34.40404 Å^3
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.6
• LOG S: -1.8
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 4