4-{[3-(3-chlorobenzoyl)piperidin-1-yl]methyl}-2,1,3-benzoxadiazole

• ChemBase ID: 846445
• Molecular Formular: C19H18ClN3O2
• Molecular Mass: 355.81812
• Monoisotopic Mass: 355.10875451
• SMILES: c12c(CN3CC(C(=O)c4cc(Cl)ccc4)CCC3)cccc1non2
• Canonical SMILES: Clc1cccc(c1)C(=O)C1CCCN(C1)Cc1cccc2c1non2
• InChI: InChI=1S/C19H18ClN3O2/c20-16-7-1-4-13(10-16)19(24)15-6-3-9-23(12-15)11-14-5-2-8-17-18(14)22-25-21-17/h1-2,4-5,7-8,10,15H,3,6,9,11-12H2
• InChIKey: BIBQMVBYPLQZMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-(3-chlorobenzoyl)piperidin-1-yl]methyl}-2,1,3-benzoxadiazole
• IUPAC Traditional name: 4-{[3-(3-chlorobenzoyl)piperidin-1-yl]methyl}-2,1,3-benzoxadiazole
• Synonyms: [1-(2,1,3-benzoxadiazol-4-ylmethyl)-3-piperidinyl](3-chlorophenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.344639
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3245215
• LogD (pH = 7.4): 3.094423
• Log P: 3.851967
• Molar Refractivity: 97.5273 cm^3
• Polarizability: 38.165207 Å^3
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.54
• LOG S: -2.71
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 4