1-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-2-phenoxyethan-1-one

• ChemBase ID: 485808
• Molecular Formular: C17H18ClN3O2
• Molecular Mass: 331.79672
• Monoisotopic Mass: 331.10875451
• SMILES: N1(C(=O)COc2ccccc2)CCN(c2ncc(cc2)Cl)CC1
• Canonical SMILES: Clc1ccc(nc1)N1CCN(CC1)C(=O)COc1ccccc1
• InChI: InChI=1S/C17H18ClN3O2/c18-14-6-7-16(19-12-14)20-8-10-21(11-9-20)17(22)13-23-15-4-2-1-3-5-15/h1-7,12H,8-11,13H2
• InChIKey: MYCZGOOKGFKKAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-2-phenoxyethan-1-one
• IUPAC Traditional name: 1-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-2-phenoxyethanone
• Synonyms: 1-(5-chloro-2-pyridinyl)-4-(phenoxyacetyl)piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.562807
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6208253
• LogD (pH = 7.4): 2.652615
• Log P: 2.6530368
• Molar Refractivity: 89.7314 cm^3
• Polarizability: 34.25619 Å^3
• Polar Surface Area: 45.67 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: 2.16
• LOG S: -3.53
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 4