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

• ChemBase ID: 855806
• Molecular Formular: C19H28FN7
• Molecular Mass: 373.4709232
• Monoisotopic Mass: 373.23902215
• SMILES: n1(c(nnc1C1CCN(c2ncccc2F)CC1)CN1CCN(CC1)C)C
• Canonical SMILES: CN1CCN(CC1)Cc1nnc(n1C)C1CCN(CC1)c1ncccc1F
• InChI: InChI=1S/C19H28FN7/c1-24-10-12-26(13-11-24)14-17-22-23-18(25(17)2)15-5-8-27(9-6-15)19-16(20)4-3-7-21-19/h3-4,7,15H,5-6,8-14H2,1-2H3
• InChIKey: PUDBGADEYKKJBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.3305614
• LogD (pH = 7.4): 0.4254776
• Log P: 0.9999808
• Molar Refractivity: 107.084 cm^3
• Polarizability: 39.308804 Å^3
• Polar Surface Area: 53.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.76
• LOG S: -1.56
• Polar Surface Area: 53.32 Å^2
• Rotatable Bonds: 4