N-({1-[3-(pyridin-4-yl)propanoyl]piperidin-3-yl}methyl)thiophene-2-sulfonamide

• ChemBase ID: 556222
• Molecular Formular: C18H23N3O3S2
• Molecular Mass: 393.52352
• Monoisotopic Mass: 393.11808361
• SMILES: S(=O)(=O)(c1sccc1)NCC1CN(C(=O)CCc2ccncc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CNS(=O)(=O)c1cccs1)CCc1ccncc1
• InChI: InChI=1S/C18H23N3O3S2/c22-17(6-5-15-7-9-19-10-8-15)21-11-1-3-16(14-21)13-20-26(23,24)18-4-2-12-25-18/h2,4,7-10,12,16,20H,1,3,5-6,11,13-14H2
• InChIKey: DTWFMNSDSYINJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[3-(pyridin-4-yl)propanoyl]piperidin-3-yl}methyl)thiophene-2-sulfonamide
• IUPAC Traditional name: N-({1-[3-(pyridin-4-yl)propanoyl]piperidin-3-yl}methyl)thiophene-2-sulfonamide
• Synonyms: N-({1-[3-(4-pyridinyl)propanoyl]-3-piperidinyl}methyl)-2-thiophenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.798602
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4497253
• LogD (pH = 7.4): 1.5497066
• Log P: 1.5664846
• Molar Refractivity: 100.9858 cm^3
• Polarizability: 40.07778 Å^3
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.71
• LOG S: -3.69
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 6