1-(2-{4-[4-(4H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1H-1,2,3-triazol-1-yl}ethyl)piperazine

• ChemBase ID: 509489
• Molecular Formular: C16H25N9O
• Molecular Mass: 359.4294
• Monoisotopic Mass: 359.21820647
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)N1CCC(c2nnc[nH]2)CC1
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCNCC1)N1CCC(CC1)c1[nH]cnn1
• InChI: InChI=1S/C16H25N9O/c26-16(24-5-1-13(2-6-24)15-18-12-19-21-15)14-11-25(22-20-14)10-9-23-7-3-17-4-8-23/h11-13,17H,1-10H2,(H,18,19,21)
• InChIKey: SJBILAOKAAOJFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{4-[4-(4H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1H-1,2,3-triazol-1-yl}ethyl)piperazine
• IUPAC Traditional name: 1-(2-{4-[4-(4H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1,2,3-triazol-1-yl}ethyl)piperazine
• Synonyms: 1-[2-(4-{[4-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]carbonyl}-1H-1,2,3-triazol-1-yl)ethyl]piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.886537
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -4.646346
• LogD (pH = 7.4): -3.3311133
• Log P: -2.012398
• Molar Refractivity: 110.0006 cm^3
• Polarizability: 36.47108 Å^3
• Polar Surface Area: 107.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -2.72
• LOG S: -0.81
• Polar Surface Area: 107.86 Å^2
• Rotatable Bonds: 5