1-[(3-methoxyphenyl)methyl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-2-one

• ChemBase ID: 689553
• Molecular Formular: C16H19N3O3
• Molecular Mass: 301.34036
• Monoisotopic Mass: 301.14264148
• SMILES: n1c(C2CN(C(=O)CC2)Cc2cc(OC)ccc2)onc1C
• Canonical SMILES: COc1cccc(c1)CN1CC(CCC1=O)c1onc(n1)C
• InChI: InChI=1S/C16H19N3O3/c1-11-17-16(22-18-11)13-6-7-15(20)19(10-13)9-12-4-3-5-14(8-12)21-2/h3-5,8,13H,6-7,9-10H2,1-2H3
• InChIKey: NMEQSHDHIMOEEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-methoxyphenyl)methyl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-2-one
• IUPAC Traditional name: 1-[(3-methoxyphenyl)methyl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-2-one
• Synonyms: 1-(3-methoxybenzyl)-5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-piperidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7325752
• LogD (pH = 7.4): 1.7325752
• Log P: 1.7325752
• Molar Refractivity: 82.0128 cm^3
• Polarizability: 30.870836 Å^3
• Polar Surface Area: 68.46 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: 1.0
• LOG S: -2.25
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 4