methyl 4-(5-{[4-(morpholine-4-carbonyl)piperidin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)benzoate

• ChemBase ID: 556892
• Molecular Formular: C21H26N4O5
• Molecular Mass: 414.45494
• Monoisotopic Mass: 414.19031995
• SMILES: n1c(noc1CN1CCC(C(=O)N2CCOCC2)CC1)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1noc(n1)CN1CCC(CC1)C(=O)N1CCOCC1
• InChI: InChI=1S/C21H26N4O5/c1-28-21(27)17-4-2-15(3-5-17)19-22-18(30-23-19)14-24-8-6-16(7-9-24)20(26)25-10-12-29-13-11-25/h2-5,16H,6-14H2,1H3
• InChIKey: UBFPBOGRQNZZID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(5-{[4-(morpholine-4-carbonyl)piperidin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)benzoate
• IUPAC Traditional name: methyl 4-(5-{[4-(morpholine-4-carbonyl)piperidin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)benzoate
• Synonyms: methyl 4-(5-{[4-(4-morpholinylcarbonyl)-1-piperidinyl]methyl}-1,2,4-oxadiazol-3-yl)benzoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.02291986
• LogD (pH = 7.4): 1.5266272
• Log P: 1.7474828
• Molar Refractivity: 121.0522 cm^3
• Polarizability: 42.414223 Å^3
• Polar Surface Area: 98.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 0.46
• LOG S: -1.2
• Polar Surface Area: 98.0 Å^2
• Rotatable Bonds: 5