1-(2,1,3-benzoxadiazol-5-ylmethyl)-N-benzyl-N-methylpiperidin-3-amine

• ChemBase ID: 739537
• Molecular Formular: C20H24N4O
• Molecular Mass: 336.43076
• Monoisotopic Mass: 336.19501141
• SMILES: c12c(non1)ccc(c2)CN1CC(N(Cc2ccccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)Cc1ccc2c(c1)non2)Cc1ccccc1
• InChI: InChI=1S/C20H24N4O/c1-23(13-16-6-3-2-4-7-16)18-8-5-11-24(15-18)14-17-9-10-19-20(12-17)22-25-21-19/h2-4,6-7,9-10,12,18H,5,8,11,13-15H2,1H3
• InChIKey: YPWDMHLBWXWMFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,1,3-benzoxadiazol-5-ylmethyl)-N-benzyl-N-methylpiperidin-3-amine
• IUPAC Traditional name: 1-(2,1,3-benzoxadiazol-5-ylmethyl)-N-benzyl-N-methylpiperidin-3-amine
• Synonyms: 1-(2,1,3-benzoxadiazol-5-ylmethyl)-N-benzyl-N-methyl-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.07387325
• LogD (pH = 7.4): 1.4120073
• Log P: 3.4733474
• Molar Refractivity: 100.5204 cm^3
• Polarizability: 39.653465 Å^3
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.35
• LOG S: -1.14
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 5