3-{5-[1-(2-chlorobenzoyl)piperidin-4-yl]-1,2,4-oxadiazol-3-yl}pyridazine

• ChemBase ID: 415906
• Molecular Formular: C18H16ClN5O2
• Molecular Mass: 369.80494
• Monoisotopic Mass: 369.09925246
• SMILES: n1c(noc1C1CCN(C(=O)c2c(Cl)cccc2)CC1)c1nnccc1
• Canonical SMILES: Clc1ccccc1C(=O)N1CCC(CC1)c1onc(n1)c1cccnn1
• InChI: InChI=1S/C18H16ClN5O2/c19-14-5-2-1-4-13(14)18(25)24-10-7-12(8-11-24)17-21-16(23-26-17)15-6-3-9-20-22-15/h1-6,9,12H,7-8,10-11H2
• InChIKey: ONMHJZWSRVNYIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[1-(2-chlorobenzoyl)piperidin-4-yl]-1,2,4-oxadiazol-3-yl}pyridazine
• IUPAC Traditional name: 3-{5-[1-(2-chlorobenzoyl)piperidin-4-yl]-1,2,4-oxadiazol-3-yl}pyridazine
• Synonyms: 3-{5-[1-(2-chlorobenzoyl)-4-piperidinyl]-1,2,4-oxadiazol-3-yl}pyridazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.4057837
• LogD (pH = 7.4): 2.4057856
• Log P: 2.4057856
• Molar Refractivity: 109.3331 cm^3
• Polarizability: 36.78918 Å^3
• Polar Surface Area: 85.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.05
• LOG S: -3.65
• Polar Surface Area: 85.01 Å^2
• Rotatable Bonds: 3