4-({2-[2-(morpholin-4-yl)ethyl]piperidin-1-yl}methyl)-2,1,3-benzoxadiazole

• ChemBase ID: 555882
• Molecular Formular: C18H26N4O2
• Molecular Mass: 330.42464
• Monoisotopic Mass: 330.20557609
• SMILES: c12c(CN3C(CCN4CCOCC4)CCCC3)cccc1non2
• Canonical SMILES: O1CCN(CC1)CCC1CCCCN1Cc1cccc2c1non2
• InChI: InChI=1S/C18H26N4O2/c1-2-8-22(14-15-4-3-6-17-18(15)20-24-19-17)16(5-1)7-9-21-10-12-23-13-11-21/h3-4,6,16H,1-2,5,7-14H2
• InChIKey: XXSAANOMPLITFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({2-[2-(morpholin-4-yl)ethyl]piperidin-1-yl}methyl)-2,1,3-benzoxadiazole
• IUPAC Traditional name: 4-({2-[2-(morpholin-4-yl)ethyl]piperidin-1-yl}methyl)-2,1,3-benzoxadiazole
• Synonyms: 4-({2-[2-(4-morpholinyl)ethyl]-1-piperidinyl}methyl)-2,1,3-benzoxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.9519635
• LogD (pH = 7.4): -0.043603033
• Log P: 2.0349023
• Molar Refractivity: 94.4487 cm^3
• Polarizability: 37.35548 Å^3
• Polar Surface Area: 54.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.93
• LOG S: -2.25
• Polar Surface Area: 54.63 Å^2
• Rotatable Bonds: 5