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

• ChemBase ID: 822579
• Molecular Formular: C15H19N7O
• Molecular Mass: 313.35766
• Monoisotopic Mass: 313.16510826
• SMILES: n1n(cc(n1)CN)C1CCN(Cc2cc3c(non3)cc2)CC1
• Canonical SMILES: NCc1nnn(c1)C1CCN(CC1)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C15H19N7O/c16-8-12-10-22(20-17-12)13-3-5-21(6-4-13)9-11-1-2-14-15(7-11)19-23-18-14/h1-2,7,10,13H,3-6,8-9,16H2
• InChIKey: FBCYLMRQKVPNRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -4.887771
• LogD (pH = 7.4): -1.4481782
• Log P: 0.32877228
• Molar Refractivity: 97.4101 cm^3
• Polarizability: 33.62617 Å^3
• Polar Surface Area: 98.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.12
• LOG S: -1.69
• Polar Surface Area: 98.89 Å^2
• Rotatable Bonds: 4