1-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-2-(pyridin-2-ylsulfanyl)propan-1-one

• ChemBase ID: 673333
• Molecular Formular: C17H19ClN4OS
• Molecular Mass: 362.87696
• Monoisotopic Mass: 362.09680993
• SMILES: C(=O)(N1CCN(c2ncc(cc2)Cl)CC1)C(Sc1ncccc1)C
• Canonical SMILES: Clc1ccc(nc1)N1CCN(CC1)C(=O)C(Sc1ccccn1)C
• InChI: InChI=1S/C17H19ClN4OS/c1-13(24-16-4-2-3-7-19-16)17(23)22-10-8-21(9-11-22)15-6-5-14(18)12-20-15/h2-7,12-13H,8-11H2,1H3
• InChIKey: RVDFUHGRXTWCKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-2-(pyridin-2-ylsulfanyl)propan-1-one
• IUPAC Traditional name: 1-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-2-(pyridin-2-ylsulfanyl)propan-1-one
• Synonyms: 1-(5-chloro-2-pyridinyl)-4-[2-(2-pyridinylthio)propanoyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.038336
• LogD (pH = 7.4): 3.0726862
• Log P: 3.0731409
• Molar Refractivity: 98.8252 cm^3
• Polarizability: 37.582508 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.53
• LOG S: -4.01
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4