4-(1-{[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidine-3-carbonyl)morpholine

• ChemBase ID: 642666
• Molecular Formular: C20H24N4O5
• Molecular Mass: 400.42836
• Monoisotopic Mass: 400.17466989
• SMILES: n1c(noc1CN1CC(C(=O)N2CCOCC2)CCC1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N1CCOCC1)C1CCCN(C1)Cc1onc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H24N4O5/c25-20(24-6-8-26-9-7-24)15-2-1-5-23(11-15)12-18-21-19(22-29-18)14-3-4-16-17(10-14)28-13-27-16/h3-4,10,15H,1-2,5-9,11-13H2
• InChIKey: DTSMBPKVQNSVHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -0.52217203
• LogD (pH = 7.4): 1.140074
• Log P: 1.5250518
• Molar Refractivity: 114.6398 cm^3
• Polarizability: 40.468285 Å^3
• Polar Surface Area: 90.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 1.42
• LOG S: 0.16
• Polar Surface Area: 90.16 Å^2
• Rotatable Bonds: 4