2-methoxy-1-(4-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine-1-carbonyl}piperidin-1-yl)ethan-1-one

• ChemBase ID: 675157
• Molecular Formular: C17H28N6O3
• Molecular Mass: 364.44262
• Monoisotopic Mass: 364.22228879
• SMILES: C(=O)(N1CCN(CCn2ncnc2)CC1)C1CCN(C(=O)COC)CC1
• Canonical SMILES: COCC(=O)N1CCC(CC1)C(=O)N1CCN(CC1)CCn1cncn1
• InChI: InChI=1S/C17H28N6O3/c1-26-12-16(24)21-4-2-15(3-5-21)17(25)22-9-6-20(7-10-22)8-11-23-14-18-13-19-23/h13-15H,2-12H2,1H3
• InChIKey: WCGMQSMJTNRIAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-1-(4-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine-1-carbonyl}piperidin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-methoxy-1-(4-{4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine-1-carbonyl}piperidin-1-yl)ethanone
• Synonyms: 1-{[1-(methoxyacetyl)-4-piperidinyl]carbonyl}-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.836779
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -2.669107
• LogD (pH = 7.4): -1.7019063
• Log P: -1.6533567
• Molar Refractivity: 108.9268 cm^3
• Polarizability: 37.05206 Å^3
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -1.31
• LOG S: -2.05
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 6