2-{1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 437799
• Molecular Formular: C24H28N4O
• Molecular Mass: 388.50532
• Monoisotopic Mass: 388.22631154
• SMILES: n1c(onc1Cc1ccccc1)CN1CCC(N2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: c1ccc(cc1)Cc1noc(n1)CN1CCC(CC1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C24H28N4O/c1-2-6-19(7-3-1)16-23-25-24(29-26-23)18-27-13-11-22(12-14-27)28-15-10-20-8-4-5-9-21(20)17-28/h1-9,22H,10-18H2
• InChIKey: MNHMXVPVNPXRPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-{1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl}-3,4-dihydro-1H-isoquinoline
• Synonyms: 2-{1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-4-piperidinyl}-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7064281
• LogD (pH = 7.4): 2.9243295
• Log P: 4.002012
• Molar Refractivity: 117.2634 cm^3
• Polarizability: 44.48251 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: 2.99
• LOG S: -3.18
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 5