2-(1-{[1-(benzenesulfonyl)-1H-pyrrol-2-yl]methyl}piperidin-3-yl)ethan-1-amine

• ChemBase ID: 361099
• Molecular Formular: C18H25N3O2S
• Molecular Mass: 347.475
• Monoisotopic Mass: 347.16674806
• SMILES: S(=O)(=O)(n1c(CN2CC(CCC2)CCN)ccc1)c1ccccc1
• Canonical SMILES: NCCC1CCCN(C1)Cc1cccn1S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C18H25N3O2S/c19-11-10-16-6-4-12-20(14-16)15-17-7-5-13-21(17)24(22,23)18-8-2-1-3-9-18/h1-3,5,7-9,13,16H,4,6,10-12,14-15,19H2
• InChIKey: ZBWWHEOHXUHTFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{[1-(benzenesulfonyl)-1H-pyrrol-2-yl]methyl}piperidin-3-yl)ethan-1-amine
• IUPAC Traditional name: 2-(1-{[1-(benzenesulfonyl)pyrrol-2-yl]methyl}piperidin-3-yl)ethanamine
• Synonyms: 2-(1-{[1-(phenylsulfonyl)-1H-pyrrol-2-yl]methyl}piperidin-3-yl)ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.8887992
• LogD (pH = 7.4): -0.9043118
• Log P: 1.9602491
• Molar Refractivity: 97.0581 cm^3
• Polarizability: 38.804134 Å^3
• Polar Surface Area: 68.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.05
• LOG S: -2.48
• Polar Surface Area: 68.33 Å^2
• Rotatable Bonds: 5