N-[(1-benzylpiperidin-3-yl)methyl]quinoline-8-sulfonamide

• ChemBase ID: 498503
• Molecular Formular: C22H25N3O2S
• Molecular Mass: 395.5178
• Monoisotopic Mass: 395.16674806
• SMILES: S(=O)(=O)(c1c2ncccc2ccc1)NCC1CN(Cc2ccccc2)CCC1
• Canonical SMILES: O=S(=O)(c1cccc2c1nccc2)NCC1CCCN(C1)Cc1ccccc1
• InChI: InChI=1S/C22H25N3O2S/c26-28(27,21-12-4-10-20-11-5-13-23-22(20)21)24-15-19-9-6-14-25(17-19)16-18-7-2-1-3-8-18/h1-5,7-8,10-13,19,24H,6,9,14-17H2
• InChIKey: TTXJABAHISIDOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-benzylpiperidin-3-yl)methyl]quinoline-8-sulfonamide
• IUPAC Traditional name: N-[(1-benzylpiperidin-3-yl)methyl]quinoline-8-sulfonamide
• Synonyms: N-[(1-benzyl-3-piperidinyl)methyl]-8-quinolinesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.537981
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.59698087
• LogD (pH = 7.4): 2.368208
• Log P: 3.0538287
• Molar Refractivity: 111.8168 cm^3
• Polarizability: 45.52601 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.08
• LOG S: -3.48
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 5