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

• ChemBase ID: 553257
• Molecular Formular: C19H24N6O2
• Molecular Mass: 368.43286
• Monoisotopic Mass: 368.19607404
• SMILES: c12nn(nc1cccc2NC(=O)NCC1CN(Cc2occc2)CCC1)C
• Canonical SMILES: O=C(Nc1cccc2c1nn(n2)C)NCC1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C19H24N6O2/c1-24-22-17-8-2-7-16(18(17)23-24)21-19(26)20-11-14-5-3-9-25(12-14)13-15-6-4-10-27-15/h2,4,6-8,10,14H,3,5,9,11-13H2,1H3,(H2,20,21,26)
• InChIKey: BKECSLNDIZELFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.506875
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.81762224
• LogD (pH = 7.4): 0.9520929
• Log P: 1.9281074
• Molar Refractivity: 115.2064 cm^3
• Polarizability: 39.848866 Å^3
• Polar Surface Area: 88.22 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: 1.87
• LOG S: -3.48
• Polar Surface Area: 88.22 Å^2
• Rotatable Bonds: 5