2-(2H-1,3-benzodioxol-5-yl)-1-[4-(5-chloropyridin-2-yl)piperazin-1-yl]ethan-1-one

• ChemBase ID: 514566
• Molecular Formular: C18H18ClN3O3
• Molecular Mass: 359.80682
• Monoisotopic Mass: 359.10366913
• SMILES: N1(C(=O)Cc2cc3c(OCO3)cc2)CCN(c2ncc(cc2)Cl)CC1
• Canonical SMILES: Clc1ccc(nc1)N1CCN(CC1)C(=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H18ClN3O3/c19-14-2-4-17(20-11-14)21-5-7-22(8-6-21)18(23)10-13-1-3-15-16(9-13)25-12-24-15/h1-4,9,11H,5-8,10,12H2
• InChIKey: SYLSKCBWSXLNDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-1-[4-(5-chloropyridin-2-yl)piperazin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-1-[4-(5-chloropyridin-2-yl)piperazin-1-yl]ethanone
• Synonyms: 1-(1,3-benzodioxol-5-ylacetyl)-4-(5-chloro-2-pyridinyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.561495
• LogD (pH = 7.4): 2.5932848
• Log P: 2.5937066
• Molar Refractivity: 94.2581 cm^3
• Polarizability: 36.07101 Å^3
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.56
• LOG S: -4.01
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 3