N-(5-chloro-2-methoxyphenyl)-2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide

• ChemBase ID: 608462
• Molecular Formular: C16H19ClN4O3
• Molecular Mass: 350.80006
• Monoisotopic Mass: 350.11456817
• SMILES: c1(nc(no1)C)C1N(C(=O)Nc2cc(ccc2OC)Cl)CCCC1
• Canonical SMILES: COc1ccc(cc1NC(=O)N1CCCCC1c1onc(n1)C)Cl
• InChI: InChI=1S/C16H19ClN4O3/c1-10-18-15(24-20-10)13-5-3-4-8-21(13)16(22)19-12-9-11(17)6-7-14(12)23-2/h6-7,9,13H,3-5,8H2,1-2H3,(H,19,22)
• InChIKey: MYJQPTMDDNRJRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-chloro-2-methoxyphenyl)-2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide
• IUPAC Traditional name: N-(5-chloro-2-methoxyphenyl)-2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide
• Synonyms: N-(5-chloro-2-methoxyphenyl)-2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.652329
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0667858
• LogD (pH = 7.4): 3.0667627
• Log P: 3.066786
• Molar Refractivity: 91.7265 cm^3
• Polarizability: 33.934967 Å^3
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.04
• LOG S: -3.5
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 3