({5-[1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

• ChemBase ID: 338083
• Molecular Formular: C18H25N7O
• Molecular Mass: 355.4374
• Monoisotopic Mass: 355.21205846
• SMILES: n1(c(nnc1C1CCN(Cc2c3c(non3)ccc2)CC1)CN(C)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)Cc1cccc2c1non2)C
• InChI: InChI=1S/C18H25N7O/c1-23(2)12-16-19-20-18(24(16)3)13-7-9-25(10-8-13)11-14-5-4-6-15-17(14)22-26-21-15/h4-6,13H,7-12H2,1-3H3
• InChIKey: PGLZHSHLVCLEJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({5-[1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
• IUPAC Traditional name: ({5-[1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl}methyl)dimethylamine
• Synonyms: ({5-[1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -3.1756475
• LogD (pH = 7.4): -0.40939924
• Log P: 0.81674975
• Molar Refractivity: 102.8518 cm^3
• Polarizability: 39.075573 Å^3
• Polar Surface Area: 76.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.13
• LOG S: -1.75
• Polar Surface Area: 76.11 Å^2
• Rotatable Bonds: 5