N-{[1-(naphthalen-1-ylmethyl)piperidin-3-yl]methyl}ethane-1-sulfonamide

• ChemBase ID: 681945
• Molecular Formular: C19H26N2O2S
• Molecular Mass: 346.48694
• Monoisotopic Mass: 346.17149908
• SMILES: S(=O)(=O)(NCC1CN(Cc2c3c(ccc2)cccc3)CCC1)CC
• Canonical SMILES: CCS(=O)(=O)NCC1CCCN(C1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C19H26N2O2S/c1-2-24(22,23)20-13-16-7-6-12-21(14-16)15-18-10-5-9-17-8-3-4-11-19(17)18/h3-5,8-11,16,20H,2,6-7,12-15H2,1H3
• InChIKey: FUWSPQRSVMNQLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(naphthalen-1-ylmethyl)piperidin-3-yl]methyl}ethane-1-sulfonamide
• IUPAC Traditional name: N-{[1-(naphthalen-1-ylmethyl)piperidin-3-yl]methyl}ethanesulfonamide
• Synonyms: N-{[1-(1-naphthylmethyl)piperidin-3-yl]methyl}ethanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.379523
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6576501
• LogD (pH = 7.4): 1.011534
• Log P: 2.4403372
• Molar Refractivity: 99.0691 cm^3
• Polarizability: 40.53145 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.07
• LOG S: -3.34
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5