N-{3-[(benzylamino)methyl]-5-(piperidine-1-carbonyl)phenyl}methanesulfonamide

• ChemBase ID: 319393
• Molecular Formular: C21H27N3O3S
• Molecular Mass: 401.52238
• Monoisotopic Mass: 401.17731274
• SMILES: S(=O)(=O)(Nc1cc(C(=O)N2CCCCC2)cc(c1)CNCc1ccccc1)C
• Canonical SMILES: O=C(c1cc(CNCc2ccccc2)cc(c1)NS(=O)(=O)C)N1CCCCC1
• InChI: InChI=1S/C21H27N3O3S/c1-28(26,27)23-20-13-18(16-22-15-17-8-4-2-5-9-17)12-19(14-20)21(25)24-10-6-3-7-11-24/h2,4-5,8-9,12-14,22-23H,3,6-7,10-11,15-16H2,1H3
• InChIKey: GIXKROGDEUSOIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[(benzylamino)methyl]-5-(piperidine-1-carbonyl)phenyl}methanesulfonamide
• IUPAC Traditional name: N-{3-[(benzylamino)methyl]-5-(piperidine-1-carbonyl)phenyl}methanesulfonamide
• Synonyms: N-[3-[(benzylamino)methyl]-5-(1-piperidinylcarbonyl)phenyl]methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.086168
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8234573
• LogD (pH = 7.4): 0.8909023
• Log P: 1.4424802
• Molar Refractivity: 111.6156 cm^3
• Polarizability: 43.58045 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.49
• LOG S: -3.68
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 6