4-{[3-(5-chloro-2-methoxybenzoyl)piperidin-1-yl]methyl}-2,1,3-benzoxadiazole

• ChemBase ID: 778894
• Molecular Formular: C20H20ClN3O3
• Molecular Mass: 385.8441
• Monoisotopic Mass: 385.1193192
• SMILES: c12c(CN3CC(C(=O)c4c(ccc(c4)Cl)OC)CCC3)cccc1non2
• Canonical SMILES: COc1ccc(cc1C(=O)C1CCCN(C1)Cc1cccc2c1non2)Cl
• InChI: InChI=1S/C20H20ClN3O3/c1-26-18-8-7-15(21)10-16(18)20(25)14-5-3-9-24(12-14)11-13-4-2-6-17-19(13)23-27-22-17/h2,4,6-8,10,14H,3,5,9,11-12H2,1H3
• InChIKey: RVGXFRMQIWWMGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-(5-chloro-2-methoxybenzoyl)piperidin-1-yl]methyl}-2,1,3-benzoxadiazole
• IUPAC Traditional name: 4-{[3-(5-chloro-2-methoxybenzoyl)piperidin-1-yl]methyl}-2,1,3-benzoxadiazole
• Synonyms: [1-(2,1,3-benzoxadiazol-4-ylmethyl)-3-piperidinyl](5-chloro-2-methoxyphenyl)methanone

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.863087
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.4214137
• LogD (pH = 7.4): 3.1512337
• Log P: 3.694296
• Molar Refractivity: 103.9905 cm^3
• Polarizability: 40.685852 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 4
• H Acceptors: 6
• H Donor: 0
• Log P: 4.72
• LOG S: -2.6