N-[3-(methylsulfanyl)propyl]-4-{[1-(pyridine-3-carbonyl)piperidin-4-yl]oxy}benzamide

• ChemBase ID: 527636
• Molecular Formular: C22H27N3O3S
• Molecular Mass: 413.53308
• Monoisotopic Mass: 413.17731274
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(C(=O)NCCCSC)cc1)c1cnccc1
• Canonical SMILES: CSCCCNC(=O)c1ccc(cc1)OC1CCN(CC1)C(=O)c1cccnc1
• InChI: InChI=1S/C22H27N3O3S/c1-29-15-3-12-24-21(26)17-5-7-19(8-6-17)28-20-9-13-25(14-10-20)22(27)18-4-2-11-23-16-18/h2,4-8,11,16,20H,3,9-10,12-15H2,1H3,(H,24,26)
• InChIKey: HLVKFCXRRMUZJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(methylsulfanyl)propyl]-4-{[1-(pyridine-3-carbonyl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: N-[3-(methylsulfanyl)propyl]-4-{[1-(pyridine-3-carbonyl)piperidin-4-yl]oxy}benzamide
• Synonyms: N-[3-(methylthio)propyl]-4-{[1-(3-pyridinylcarbonyl)-4-piperidinyl]oxy}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.063942
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7833838
• LogD (pH = 7.4): 1.788267
• Log P: 1.7883297
• Molar Refractivity: 116.5695 cm^3
• Polarizability: 44.277042 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.64
• LOG S: -5.87
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 7