1-({4-methyl-5-[1-(2-methylpyridin-4-yl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)azepane

• ChemBase ID: 443865
• Molecular Formular: C21H32N6
• Molecular Mass: 368.51898
• Monoisotopic Mass: 368.26884505
• SMILES: n1(c(nnc1C1CCN(c2cc(ncc2)C)CC1)CN1CCCCCC1)C
• Canonical SMILES: Cc1nccc(c1)N1CCC(CC1)c1nnc(n1C)CN1CCCCCC1
• InChI: InChI=1S/C21H32N6/c1-17-15-19(7-10-22-17)27-13-8-18(9-14-27)21-24-23-20(25(21)2)16-26-11-5-3-4-6-12-26/h7,10,15,18H,3-6,8-9,11-14,16H2,1-2H3
• InChIKey: NPDLSXJPQMWQRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({4-methyl-5-[1-(2-methylpyridin-4-yl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)azepane
• IUPAC Traditional name: 1-({4-methyl-5-[1-(2-methylpyridin-4-yl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)azepane
• Synonyms: 1-({4-methyl-5-[1-(2-methylpyridin-4-yl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)azepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.5299549
• LogD (pH = 7.4): 0.2704936
• Log P: 1.8420067
• Molar Refractivity: 111.8385 cm^3
• Polarizability: 41.707893 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.96
• LOG S: -3.41
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 4