1-[(1-methylpiperidin-4-yl)methyl]-4-[6-(4H-1,2,4-triazol-4-yl)pyridine-3-carbonyl]piperazine

• ChemBase ID: 648552
• Molecular Formular: C19H27N7O
• Molecular Mass: 369.46398
• Monoisotopic Mass: 369.22770852
• SMILES: n1(c2ncc(C(=O)N3CCN(CC4CCN(CC4)C)CC3)cc2)cnnc1
• Canonical SMILES: CN1CCC(CC1)CN1CCN(CC1)C(=O)c1ccc(nc1)n1cnnc1
• InChI: InChI=1S/C19H27N7O/c1-23-6-4-16(5-7-23)13-24-8-10-25(11-9-24)19(27)17-2-3-18(20-12-17)26-14-21-22-15-26/h2-3,12,14-16H,4-11,13H2,1H3
• InChIKey: XWENAXJSUKOMDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-methylpiperidin-4-yl)methyl]-4-[6-(4H-1,2,4-triazol-4-yl)pyridine-3-carbonyl]piperazine
• IUPAC Traditional name: 1-[(1-methylpiperidin-4-yl)methyl]-4-[6-(1,2,4-triazol-4-yl)pyridine-3-carbonyl]piperazine
• Synonyms: 1-[(1-methylpiperidin-4-yl)methyl]-4-{[6-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]carbonyl}piperazine

CALCULATED PROPERTIES

JChem

• Log P: -0.21473737
• Molar Refractivity: 117.5702 cm^3
• Polarizability: 39.662853 Å^3
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -5.4407005
• LogD (pH = 7.4): -2.3612838

供应商提供(Chembridge)

• Log P: -0.84
• LOG S: -2.49
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 4
• H Acceptors: 6
• H Donor: 0