N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}thiophene-2-sulfonamide

• ChemBase ID: 653140
• Molecular Formular: C17H22N2O3S2
• Molecular Mass: 366.49818
• Monoisotopic Mass: 366.10718457
• SMILES: S(=O)(=O)(c1sccc1)NC1CN(Cc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1)NS(=O)(=O)c1cccs1
• InChI: InChI=1S/C17H22N2O3S2/c1-22-16-7-2-5-14(11-16)12-19-9-3-6-15(13-19)18-24(20,21)17-8-4-10-23-17/h2,4-5,7-8,10-11,15,18H,3,6,9,12-13H2,1H3
• InChIKey: XSLRSYGDBRZQKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}thiophene-2-sulfonamide
• IUPAC Traditional name: N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}thiophene-2-sulfonamide
• Synonyms: N-[1-(3-methoxybenzyl)-3-piperidinyl]-2-thiophenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.788422
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6415559
• LogD (pH = 7.4): 2.716926
• Log P: 2.8004014
• Molar Refractivity: 95.6844 cm^3
• Polarizability: 38.256165 Å^3
• Polar Surface Area: 58.64 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: 2.61
• LOG S: -3.09
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5