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

• ChemBase ID: 450720
• Molecular Formular: C23H25N3O4
• Molecular Mass: 407.4623
• Monoisotopic Mass: 407.1845063
• SMILES: n1c(noc1CN1CC(OCc2ccccc2)CCC1)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1noc(n1)CN1CCCC(C1)OCc1ccccc1
• InChI: InChI=1S/C23H25N3O4/c1-28-23(27)19-11-9-18(10-12-19)22-24-21(30-25-22)15-26-13-5-8-20(14-26)29-16-17-6-3-2-4-7-17/h2-4,6-7,9-12,20H,5,8,13-16H2,1H3
• InChIKey: RBBPOUPXKMMYKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.7020597
• LogD (pH = 7.4): 4.156034
• Log P: 4.3453712
• Molar Refractivity: 124.8475 cm^3
• Polarizability: 44.10652 Å^3
• Polar Surface Area: 77.69 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.94
• LOG S: -4.04
• Polar Surface Area: 77.69 Å^2
• Rotatable Bonds: 7