N-{[1-(5-chloropyridin-2-yl)piperidin-3-yl]methyl}-1-phenylmethanesulfonamide

• ChemBase ID: 398094
• Molecular Formular: C18H22ClN3O2S
• Molecular Mass: 379.90418
• Monoisotopic Mass: 379.11212564
• SMILES: S(=O)(=O)(NCC1CN(c2ncc(cc2)Cl)CCC1)Cc1ccccc1
• Canonical SMILES: Clc1ccc(nc1)N1CCCC(C1)CNS(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C18H22ClN3O2S/c19-17-8-9-18(20-12-17)22-10-4-7-16(13-22)11-21-25(23,24)14-15-5-2-1-3-6-15/h1-3,5-6,8-9,12,16,21H,4,7,10-11,13-14H2
• InChIKey: IOPRBVMNTQSIQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(5-chloropyridin-2-yl)piperidin-3-yl]methyl}-1-phenylmethanesulfonamide
• IUPAC Traditional name: N-{[1-(5-chloropyridin-2-yl)piperidin-3-yl]methyl}-1-phenylmethanesulfonamide
• Synonyms: N-{[1-(5-chloropyridin-2-yl)piperidin-3-yl]methyl}-1-phenylmethanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.610242
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9321413
• LogD (pH = 7.4): 2.965321
• Log P: 2.9660025
• Molar Refractivity: 101.3302 cm^3
• Polarizability: 39.517925 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: 3
• H Donor: 1
• Log P: 3.26
• LOG S: -4.75
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 5