N-methyl-3-[1-(propane-1-sulfonyl)piperidin-3-yl]-N-[2-(pyridin-2-yl)ethyl]propanamide

• ChemBase ID: 846408
• Molecular Formular: C19H31N3O3S
• Molecular Mass: 381.53274
• Monoisotopic Mass: 381.20861287
• SMILES: S(=O)(=O)(N1CC(CCC(=O)N(CCc2ncccc2)C)CCC1)CCC
• Canonical SMILES: CCCS(=O)(=O)N1CCCC(C1)CCC(=O)N(CCc1ccccn1)C
• InChI: InChI=1S/C19H31N3O3S/c1-3-15-26(24,25)22-13-6-7-17(16-22)9-10-19(23)21(2)14-11-18-8-4-5-12-20-18/h4-5,8,12,17H,3,6-7,9-11,13-16H2,1-2H3
• InChIKey: SKHQHVGNDDBYRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-3-[1-(propane-1-sulfonyl)piperidin-3-yl]-N-[2-(pyridin-2-yl)ethyl]propanamide
• IUPAC Traditional name: N-methyl-3-[1-(propane-1-sulfonyl)piperidin-3-yl]-N-[2-(pyridin-2-yl)ethyl]propanamide
• Synonyms: N-methyl-3-[1-(propylsulfonyl)-3-piperidinyl]-N-[2-(2-pyridinyl)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.149578
• LogD (pH = 7.4): 1.192967
• Log P: 1.1935515
• Molar Refractivity: 102.9862 cm^3
• Polarizability: 41.012283 Å^3
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.26
• LOG S: -3.41
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 6