2-(pyridin-2-ylsulfanyl)-1-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethan-1-one

• ChemBase ID: 417838
• Molecular Formular: C18H21N3O2S
• Molecular Mass: 343.44324
• Monoisotopic Mass: 343.13544793
• SMILES: N1(C(=O)CSc2ncccc2)CCC(CC1)OCc1cnccc1
• Canonical SMILES: O=C(N1CCC(CC1)OCc1cccnc1)CSc1ccccn1
• InChI: InChI=1S/C18H21N3O2S/c22-18(14-24-17-5-1-2-9-20-17)21-10-6-16(7-11-21)23-13-15-4-3-8-19-12-15/h1-5,8-9,12,16H,6-7,10-11,13-14H2
• InChIKey: YTFNUWZUWSUGEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-2-ylsulfanyl)-1-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(pyridin-2-ylsulfanyl)-1-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethanone
• Synonyms: 2-({2-oxo-2-[4-(3-pyridinylmethoxy)-1-piperidinyl]ethyl}thio)pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.789927
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1902974
• LogD (pH = 7.4): 1.2524325
• Log P: 1.2532938
• Molar Refractivity: 95.7525 cm^3
• Polarizability: 37.08688 Å^3
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.66
• LOG S: -1.82
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 6