4-{[4-(2-aminopropan-2-yl)-1H-1,2,3-triazol-1-yl]methyl}-N-(furan-2-ylmethyl)piperidine-1-carboxamide

• ChemBase ID: 826087
• Molecular Formular: C17H26N6O2
• Molecular Mass: 346.42734
• Monoisotopic Mass: 346.2117241
• SMILES: c1(nnn(c1)CC1CCN(C(=O)NCc2occc2)CC1)C(N)(C)C
• Canonical SMILES: O=C(N1CCC(CC1)Cn1nnc(c1)C(N)(C)C)NCc1ccco1
• InChI: InChI=1S/C17H26N6O2/c1-17(2,18)15-12-23(21-20-15)11-13-5-7-22(8-6-13)16(24)19-10-14-4-3-9-25-14/h3-4,9,12-13H,5-8,10-11,18H2,1-2H3,(H,19,24)
• InChIKey: DXTWXGFRSGCBTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-(2-aminopropan-2-yl)-1H-1,2,3-triazol-1-yl]methyl}-N-(furan-2-ylmethyl)piperidine-1-carboxamide
• IUPAC Traditional name: 4-{[4-(2-aminopropan-2-yl)-1,2,3-triazol-1-yl]methyl}-N-(furan-2-ylmethyl)piperidine-1-carboxamide
• Synonyms: 4-{[4-(1-amino-1-methylethyl)-1H-1,2,3-triazol-1-yl]methyl}-N-(2-furylmethyl)-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.197207
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.201563
• LogD (pH = 7.4): -0.72316504
• Log P: 0.618152
• Molar Refractivity: 105.594 cm^3
• Polarizability: 36.06706 Å^3
• Polar Surface Area: 102.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.07
• LOG S: -3.1
• Polar Surface Area: 102.21 Å^2
• Rotatable Bonds: 5