4-oxo-4-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]butane-1-sulfonamide

• ChemBase ID: 460048
• Molecular Formular: C15H23N3O4S
• Molecular Mass: 341.42582
• Monoisotopic Mass: 341.14092723
• SMILES: S(=O)(=O)(N)CCCC(=O)N1CCC(CC1)OCc1cnccc1
• Canonical SMILES: O=C(N1CCC(CC1)OCc1cccnc1)CCCS(=O)(=O)N
• InChI: InChI=1S/C15H23N3O4S/c16-23(20,21)10-2-4-15(19)18-8-5-14(6-9-18)22-12-13-3-1-7-17-11-13/h1,3,7,11,14H,2,4-6,8-10,12H2,(H2,16,20,21)
• InChIKey: JESVXMNRTZYEKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-4-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]butane-1-sulfonamide
• IUPAC Traditional name: 4-oxo-4-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]butane-1-sulfonamide
• Synonyms: 4-oxo-4-[4-(3-pyridinylmethoxy)-1-piperidinyl]-1-butanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.700947
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3311563
• LogD (pH = 7.4): -1.2718514
• Log P: -1.2710067
• Molar Refractivity: 86.2765 cm^3
• Polarizability: 34.391506 Å^3
• Polar Surface Area: 102.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.51
• LOG S: -1.26
• Polar Surface Area: 102.59 Å^2
• Rotatable Bonds: 7