({4-cyclopropyl-5-[1-(6-methylpyridine-2-carbonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

• ChemBase ID: 422068
• Molecular Formular: C20H28N6O
• Molecular Mass: 368.47592
• Monoisotopic Mass: 368.23245955
• SMILES: n1(c(nnc1C1CCN(C(=O)c2nc(ccc2)C)CC1)CN(C)C)C1CC1
• Canonical SMILES: CN(Cc1nnc(n1C1CC1)C1CCN(CC1)C(=O)c1cccc(n1)C)C
• InChI: InChI=1S/C20H28N6O/c1-14-5-4-6-17(21-14)20(27)25-11-9-15(10-12-25)19-23-22-18(13-24(2)3)26(19)16-7-8-16/h4-6,15-16H,7-13H2,1-3H3
• InChIKey: APUJZKGQPPAMHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({4-cyclopropyl-5-[1-(6-methylpyridine-2-carbonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
• IUPAC Traditional name: ({4-cyclopropyl-5-[1-(6-methylpyridine-2-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)dimethylamine
• Synonyms: 1-(4-cyclopropyl-5-{1-[(6-methylpyridin-2-yl)carbonyl]piperidin-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): -0.4412448
• LogD (pH = 7.4): 0.5382289
• Log P: 0.58843535
• Molar Refractivity: 106.3779 cm^3
• Polarizability: 39.811638 Å^3
• Polar Surface Area: 67.15 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: -0.11
• LOG S: -3.1
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 5