ethyl({[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}){[5-(pyridin-3-yl)-1,3,4-oxadiazol-2-yl]methyl}amine

• ChemBase ID: 507935
• Molecular Formular: C22H34N6O
• Molecular Mass: 398.54496
• Monoisotopic Mass: 398.27940974
• SMILES: c1(nnc(o1)CN(CC1CCN(C2CCN(CC2)C)CC1)CC)c1cnccc1
• Canonical SMILES: CCN(Cc1nnc(o1)c1cccnc1)CC1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C22H34N6O/c1-3-27(17-21-24-25-22(29-21)19-5-4-10-23-15-19)16-18-6-13-28(14-7-18)20-8-11-26(2)12-9-20/h4-5,10,15,18,20H,3,6-9,11-14,16-17H2,1-2H3
• InChIKey: QVMZFYCMBWDBCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl({[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}){[5-(pyridin-3-yl)-1,3,4-oxadiazol-2-yl]methyl}amine
• IUPAC Traditional name: ethyl({[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}){[5-(pyridin-3-yl)-1,3,4-oxadiazol-2-yl]methyl}amine
• Synonyms: N-[(1'-methyl-1,4'-bipiperidin-4-yl)methyl]-N-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)methyl]ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -6.985384
• LogD (pH = 7.4): -3.080461
• Log P: 0.64736754
• Molar Refractivity: 128.2668 cm^3
• Polarizability: 45.57244 Å^3
• Polar Surface Area: 61.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.47
• LOG S: -2.35
• Polar Surface Area: 61.53 Å^2
• Rotatable Bonds: 7