2-[1-(2,1,3-benzoxadiazol-5-ylmethyl)piperidin-3-yl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 692160
• Molecular Formular: C21H24N4O
• Molecular Mass: 348.44146
• Monoisotopic Mass: 348.19501141
• SMILES: c12c(non1)ccc(c2)CN1CC(N2Cc3c(CC2)cccc3)CCC1
• Canonical SMILES: C1CN(Cc2ccc3c(c2)non3)CC(C1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H24N4O/c1-2-5-18-14-25(11-9-17(18)4-1)19-6-3-10-24(15-19)13-16-7-8-20-21(12-16)23-26-22-20/h1-2,4-5,7-8,12,19H,3,6,9-11,13-15H2
• InChIKey: RLVAKGSDPDWMNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2,1,3-benzoxadiazol-5-ylmethyl)piperidin-3-yl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-[1-(2,1,3-benzoxadiazol-5-ylmethyl)piperidin-3-yl]-3,4-dihydro-1H-isoquinoline
• Synonyms: 2-[1-(2,1,3-benzoxadiazol-5-ylmethyl)-3-piperidinyl]-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.38396975
• LogD (pH = 7.4): 2.1265123
• Log P: 3.513236
• Molar Refractivity: 103.83 cm^3
• Polarizability: 40.68002 Å^3
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.04
• LOG S: -1.78
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 3