N-[2-(dimethylamino)ethyl]-3-[1-(propane-1-sulfonyl)piperidin-4-yl]propanamide

• ChemBase ID: 515609
• Molecular Formular: C15H31N3O3S
• Molecular Mass: 333.48994
• Monoisotopic Mass: 333.20861287
• SMILES: S(=O)(=O)(N1CCC(CC1)CCC(=O)NCCN(C)C)CCC
• Canonical SMILES: CCCS(=O)(=O)N1CCC(CC1)CCC(=O)NCCN(C)C
• InChI: InChI=1S/C15H31N3O3S/c1-4-13-22(20,21)18-10-7-14(8-11-18)5-6-15(19)16-9-12-17(2)3/h14H,4-13H2,1-3H3,(H,16,19)
• InChIKey: NGUONIMKYPZGJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)ethyl]-3-[1-(propane-1-sulfonyl)piperidin-4-yl]propanamide
• IUPAC Traditional name: N-[2-(dimethylamino)ethyl]-3-[1-(propane-1-sulfonyl)piperidin-4-yl]propanamide
• Synonyms: N-[2-(dimethylamino)ethyl]-3-[1-(propylsulfonyl)-4-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.5577755
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.8028684
• LogD (pH = 7.4): -1.0543742
• Log P: 0.08528095
• Molar Refractivity: 89.5527 cm^3
• Polarizability: 35.696056 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.03
• LOG S: -1.83
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 5