[(1-{[1-(furan-3-ylmethyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]urea

• ChemBase ID: 329617
• Molecular Formular: C15H22N6O2
• Molecular Mass: 318.37418
• Monoisotopic Mass: 318.18042397
• SMILES: n1nc(cn1CC1CCN(Cc2cocc2)CC1)CNC(=O)N
• Canonical SMILES: NC(=O)NCc1nnn(c1)CC1CCN(CC1)Cc1cocc1
• InChI: InChI=1S/C15H22N6O2/c16-15(22)17-7-14-10-21(19-18-14)9-12-1-4-20(5-2-12)8-13-3-6-23-11-13/h3,6,10-12H,1-2,4-5,7-9H2,(H3,16,17,22)
• InChIKey: YPNWDBDIUNPTLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1-{[1-(furan-3-ylmethyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]urea
• IUPAC Traditional name: (1-{[1-(furan-3-ylmethyl)piperidin-4-yl]methyl}-1,2,3-triazol-4-yl)methylurea
• Synonyms: N-[(1-{[1-(3-furylmethyl)-4-piperidinyl]methyl}-1H-1,2,3-triazol-4-yl)methyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.660954
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.7440848
• LogD (pH = 7.4): -0.9813575
• Log P: 0.06489694
• Molar Refractivity: 96.7852 cm^3
• Polarizability: 32.40095 Å^3
• Polar Surface Area: 102.21 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.3
• LOG S: -2.58
• Polar Surface Area: 102.21 Å^2
• Rotatable Bonds: 6