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

• ChemBase ID: 660691
• Molecular Formular: C20H29N7
• Molecular Mass: 367.49116
• Monoisotopic Mass: 367.24844396
• SMILES: n1(c(nnc1C1CCN(Cc2nc3c([nH]2)cccc3)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1nc2c([nH]1)cccc2)CN(C)C
• InChI: InChI=1S/C20H29N7/c1-4-27-19(14-25(2)3)23-24-20(27)15-9-11-26(12-10-15)13-18-21-16-7-5-6-8-17(16)22-18/h5-8,15H,4,9-14H2,1-3H3,(H,21,22)
• InChIKey: ISZCURMKWCJQAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.480457
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5813996
• LogD (pH = 7.4): 0.9168045
• Log P: 1.1829597
• Molar Refractivity: 109.7611 cm^3
• Polarizability: 42.607193 Å^3
• Polar Surface Area: 65.87 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: 2.14
• LOG S: -2.7
• Polar Surface Area: 65.87 Å^2
• Rotatable Bonds: 6