N-({1-[(5-ethylpyridin-2-yl)methyl]piperidin-4-yl}methyl)propane-2-sulfonamide

• ChemBase ID: 543067
• Molecular Formular: C17H29N3O2S
• Molecular Mass: 339.49606
• Monoisotopic Mass: 339.19804818
• SMILES: S(=O)(=O)(NCC1CCN(Cc2ncc(cc2)CC)CC1)C(C)C
• Canonical SMILES: CCc1ccc(nc1)CN1CCC(CC1)CNS(=O)(=O)C(C)C
• InChI: InChI=1S/C17H29N3O2S/c1-4-15-5-6-17(18-11-15)13-20-9-7-16(8-10-20)12-19-23(21,22)14(2)3/h5-6,11,14,16,19H,4,7-10,12-13H2,1-3H3
• InChIKey: HDMZAYWVJLRKKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(5-ethylpyridin-2-yl)methyl]piperidin-4-yl}methyl)propane-2-sulfonamide
• IUPAC Traditional name: N-({1-[(5-ethylpyridin-2-yl)methyl]piperidin-4-yl}methyl)propane-2-sulfonamide
• Synonyms: N-({1-[(5-ethylpyridin-2-yl)methyl]piperidin-4-yl}methyl)propane-2-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.527727
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.25664
• LogD (pH = 7.4): 1.6434951
• Log P: 1.7998575
• Molar Refractivity: 94.2234 cm^3
• Polarizability: 37.55477 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.73
• LOG S: -0.84
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 6