dimethyl({4-methyl-5-[1-(pyridin-3-ylmethyl)piperidin-3-yl]-4H-1,2,4-triazol-3-yl}methyl)amine

• ChemBase ID: 678591
• Molecular Formular: C17H26N6
• Molecular Mass: 314.42854
• Monoisotopic Mass: 314.22189486
• SMILES: n1(c(nnc1CN(C)C)C1CN(Cc2cnccc2)CCC1)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCCN(C1)Cc1cccnc1)C
• InChI: InChI=1S/C17H26N6/c1-21(2)13-16-19-20-17(22(16)3)15-7-5-9-23(12-15)11-14-6-4-8-18-10-14/h4,6,8,10,15H,5,7,9,11-13H2,1-3H3
• InChIKey: WWUVIZBZYJWONZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -3.4618995
• LogD (pH = 7.4): -0.6873688
• Log P: 0.40496212
• Molar Refractivity: 94.4641 cm^3
• Polarizability: 35.534115 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.26
• LOG S: -0.72
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 5