2-[(3-{[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)methyl]-1H-1,3-benzodiazole

• ChemBase ID: 709491
• Molecular Formular: C18H24N6O
• Molecular Mass: 340.42276
• Monoisotopic Mass: 340.20115942
• SMILES: n1nc(cn1CC1CN(Cc2nc3c([nH]2)cccc3)CCC1)COC
• Canonical SMILES: COCc1nnn(c1)CC1CCCN(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C18H24N6O/c1-25-13-15-11-24(22-21-15)10-14-5-4-8-23(9-14)12-18-19-16-6-2-3-7-17(16)20-18/h2-3,6-7,11,14H,4-5,8-10,12-13H2,1H3,(H,19,20)
• InChIKey: NTIWYAOZJBXCET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-{[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)methyl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-[(3-{[4-(methoxymethyl)-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)methyl]-1H-1,3-benzodiazole
• Synonyms: 2-[(3-{[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]methyl}-1-piperidinyl)methyl]-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.480471
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.39234325
• LogD (pH = 7.4): 1.239164
• Log P: 1.59034
• Molar Refractivity: 107.3837 cm^3
• Polarizability: 38.14676 Å^3
• Polar Surface Area: 71.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.14
• LOG S: -1.64
• Polar Surface Area: 71.86 Å^2
• Rotatable Bonds: 6