N-(4-methylphenyl)-3-{3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}-3-oxopropanamide

• ChemBase ID: 625688
• Molecular Formular: C21H28N4O3
• Molecular Mass: 384.47202
• Monoisotopic Mass: 384.21614078
• SMILES: n1c(onc1CC(C)C)C1CN(C(=O)CC(=O)Nc2ccc(cc2)C)CCC1
• Canonical SMILES: CC(Cc1noc(n1)C1CCCN(C1)C(=O)CC(=O)Nc1ccc(cc1)C)C
• InChI: InChI=1S/C21H28N4O3/c1-14(2)11-18-23-21(28-24-18)16-5-4-10-25(13-16)20(27)12-19(26)22-17-8-6-15(3)7-9-17/h6-9,14,16H,4-5,10-13H2,1-3H3,(H,22,26)
• InChIKey: ZXBLZNVJDMANTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-methylphenyl)-3-{3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}-3-oxopropanamide
• IUPAC Traditional name: N-(4-methylphenyl)-3-{3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}-3-oxopropanamide
• Synonyms: 3-[3-(3-isobutyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-N-(4-methylphenyl)-3-oxopropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.164558
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5964036
• LogD (pH = 7.4): 3.596403
• Log P: 3.5964036
• Molar Refractivity: 109.0218 cm^3
• Polarizability: 40.513836 Å^3
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.46
• LOG S: -4.1
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 6