N-({1-[(6-chloropyridin-3-yl)methyl]piperidin-3-yl}methyl)cyclopropanesulfonamide

• ChemBase ID: 691295
• Molecular Formular: C15H22ClN3O2S
• Molecular Mass: 343.87208
• Monoisotopic Mass: 343.11212564
• SMILES: S(=O)(=O)(C1CC1)NCC1CN(Cc2cnc(Cl)cc2)CCC1
• Canonical SMILES: Clc1ccc(cn1)CN1CCCC(C1)CNS(=O)(=O)C1CC1
• InChI: InChI=1S/C15H22ClN3O2S/c16-15-6-3-13(8-17-15)11-19-7-1-2-12(10-19)9-18-22(20,21)14-4-5-14/h3,6,8,12,14,18H,1-2,4-5,7,9-11H2
• InChIKey: HKLJRXFDKNOKSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(6-chloropyridin-3-yl)methyl]piperidin-3-yl}methyl)cyclopropanesulfonamide
• IUPAC Traditional name: N-({1-[(6-chloropyridin-3-yl)methyl]piperidin-3-yl}methyl)cyclopropanesulfonamide
• Synonyms: N-({1-[(6-chloropyridin-3-yl)methyl]piperidin-3-yl}methyl)cyclopropanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.240365
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.15105361
• LogD (pH = 7.4): 1.1842084
• Log P: 1.3183557
• Molar Refractivity: 88.9145 cm^3
• Polarizability: 35.18566 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: 4
• H Donor: 1
• Log P: 0.85
• LOG S: -1.43
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 5