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

• ChemBase ID: 365424
• Molecular Formular: C21H28N6
• Molecular Mass: 364.48722
• Monoisotopic Mass: 364.23754493
• SMILES: n1(c(nnc1C1CCN(c2c3c(ncc2)cccc3)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)c1ccnc2c1cccc2)CN(C)C
• InChI: InChI=1S/C21H28N6/c1-4-27-20(15-25(2)3)23-24-21(27)16-10-13-26(14-11-16)19-9-12-22-18-8-6-5-7-17(18)19/h5-9,12,16H,4,10-11,13-15H2,1-3H3
• InChIKey: ZMKGHQGVDAVFQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({4-ethyl-5-[1-(quinolin-4-yl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
• IUPAC Traditional name: ({4-ethyl-5-[1-(quinolin-4-yl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)dimethylamine
• Synonyms: 1-[4-ethyl-5-(1-quinolin-4-ylpiperidin-4-yl)-4H-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.2658117
• LogD (pH = 7.4): 1.4337324
• Log P: 2.1478367
• Molar Refractivity: 111.3308 cm^3
• Polarizability: 42.681824 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: 4
• H Donor: 0
• Log P: 2.56
• LOG S: -3.04
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 5