N-(2,1,3-benzoxadiazol-4-ylmethyl)-1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-amine

• ChemBase ID: 326848
• Molecular Formular: C21H24N4O
• Molecular Mass: 348.44146
• Monoisotopic Mass: 348.19501141
• SMILES: c12c(non1)cccc2CNC1CN(C2Cc3c(C2)cccc3)CCC1
• Canonical SMILES: C1CC(NCc2cccc3c2non3)CN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H24N4O/c1-2-6-16-12-19(11-15(16)5-1)25-10-4-8-18(14-25)22-13-17-7-3-9-20-21(17)24-26-23-20/h1-3,5-7,9,18-19,22H,4,8,10-14H2
• InChIKey: KHXZDWFIVIRSGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,1,3-benzoxadiazol-4-ylmethyl)-1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-amine
• IUPAC Traditional name: N-(2,1,3-benzoxadiazol-4-ylmethyl)-1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-amine
• Synonyms: N-(2,1,3-benzoxadiazol-4-ylmethyl)-1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.10650833
• LogD (pH = 7.4): 1.2781099
• Log P: 3.4786162
• Molar Refractivity: 102.9605 cm^3
• Polarizability: 40.604088 Å^3
• Polar Surface Area: 54.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.84
• LOG S: -3.12
• Polar Surface Area: 54.19 Å^2
• Rotatable Bonds: 4