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

• ChemBase ID: 502757
• Molecular Formular: C18H25N7O
• Molecular Mass: 355.4374
• Monoisotopic Mass: 355.21205846
• SMILES: n1(c(nnc1CN(C)C)C1CN(Cc2c3c(non3)ccc2)CCC1)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCCN(C1)Cc1cccc2c1non2)C
• InChI: InChI=1S/C18H25N7O/c1-23(2)12-16-19-20-18(24(16)3)14-7-5-9-25(11-14)10-13-6-4-8-15-17(13)22-26-21-15/h4,6,8,14H,5,7,9-12H2,1-3H3
• InChIKey: YSINKVOTLUCMPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({5-[1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-3-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
• IUPAC Traditional name: ({5-[1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl}methyl)dimethylamine
• Synonyms: ({5-[1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-3-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): -3.1640809
• LogD (pH = 7.4): -0.46794912
• Log P: 0.97265726
• Molar Refractivity: 102.6978 cm^3
• Polarizability: 39.07527 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: 1.23
• LOG S: -1.83
• Polar Surface Area: 76.11 Å^2
• Rotatable Bonds: 5