N-({1-[(8-methylquinolin-5-yl)methyl]piperidin-3-yl}methyl)methanesulfonamide

• ChemBase ID: 569238
• Molecular Formular: C18H25N3O2S
• Molecular Mass: 347.475
• Monoisotopic Mass: 347.16674806
• SMILES: S(=O)(=O)(NCC1CN(Cc2c3c(nccc3)c(cc2)C)CCC1)C
• Canonical SMILES: Cc1ccc(c2c1nccc2)CN1CCCC(C1)CNS(=O)(=O)C
• InChI: InChI=1S/C18H25N3O2S/c1-14-7-8-16(17-6-3-9-19-18(14)17)13-21-10-4-5-15(12-21)11-20-24(2,22)23/h3,6-9,15,20H,4-5,10-13H2,1-2H3
• InChIKey: HKVWVSNXDJIHSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(8-methylquinolin-5-yl)methyl]piperidin-3-yl}methyl)methanesulfonamide
• IUPAC Traditional name: N-({1-[(8-methylquinolin-5-yl)methyl]piperidin-3-yl}methyl)methanesulfonamide
• Synonyms: N-({1-[(8-methylquinolin-5-yl)methyl]piperidin-3-yl}methyl)methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.306794
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.32903
• LogD (pH = 7.4): 0.4071
• Log P: 1.6129394
• Molar Refractivity: 96.709 cm^3
• Polarizability: 39.54705 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.63
• LOG S: -2.12
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 4