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

• ChemBase ID: 866028
• Molecular Formular: C20H28N4O3
• Molecular Mass: 372.46132
• Monoisotopic Mass: 372.21614078
• SMILES: n1c(noc1CN1CCC(CN2CCOCC2)CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)CN1CCC(CC1)CN1CCOCC1
• InChI: InChI=1S/C20H28N4O3/c1-25-18-4-2-17(3-5-18)20-21-19(27-22-20)15-23-8-6-16(7-9-23)14-24-10-12-26-13-11-24/h2-5,16H,6-15H2,1H3
• InChIKey: KQMIRRGMGNFAIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -2.0090938
• LogD (pH = 7.4): 1.187517
• Log P: 2.2211146
• Molar Refractivity: 115.7617 cm^3
• Polarizability: 40.774246 Å^3
• Polar Surface Area: 63.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.12
• LOG S: -0.45
• Polar Surface Area: 63.86 Å^2
• Rotatable Bonds: 5