N-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]-4-[(1-methylpiperidin-4-yl)methyl]piperazine-1-carboxamide

• ChemBase ID: 509883
• Molecular Formular: C18H27N7O2
• Molecular Mass: 373.45268
• Monoisotopic Mass: 373.22262314
• SMILES: n1c(n[nH]c1NC(=O)N1CCN(CC2CCN(CC2)C)CC1)c1occc1
• Canonical SMILES: CN1CCC(CC1)CN1CCN(CC1)C(=O)Nc1[nH]nc(n1)c1ccco1
• InChI: InChI=1S/C18H27N7O2/c1-23-6-4-14(5-7-23)13-24-8-10-25(11-9-24)18(26)20-17-19-16(21-22-17)15-3-2-12-27-15/h2-3,12,14H,4-11,13H2,1H3,(H2,19,20,21,22,26)
• InChIKey: AKNKPYKJNPURPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]-4-[(1-methylpiperidin-4-yl)methyl]piperazine-1-carboxamide
• IUPAC Traditional name: N-[5-(furan-2-yl)-2H-1,2,4-triazol-3-yl]-4-[(1-methylpiperidin-4-yl)methyl]piperazine-1-carboxamide
• Synonyms: N-[3-(2-furyl)-1H-1,2,4-triazol-5-yl]-4-[(1-methylpiperidin-4-yl)methyl]piperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.6706243
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.6095858
• LogD (pH = 7.4): -0.88208604
• Log P: -0.20749778
• Molar Refractivity: 115.8471 cm^3
• Polarizability: 39.465637 Å^3
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.22
• LOG S: -3.82
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 4