1-{[1-(1-benzofuran-2-ylmethyl)piperidin-3-yl]methyl}-3-ethylurea

• ChemBase ID: 603874
• Molecular Formular: C18H25N3O2
• Molecular Mass: 315.41
• Monoisotopic Mass: 315.19467706
• SMILES: c1(oc2c(c1)cccc2)CN1CC(CNC(=O)NCC)CCC1
• Canonical SMILES: CCNC(=O)NCC1CCCN(C1)Cc1cc2c(o1)cccc2
• InChI: InChI=1S/C18H25N3O2/c1-2-19-18(22)20-11-14-6-5-9-21(12-14)13-16-10-15-7-3-4-8-17(15)23-16/h3-4,7-8,10,14H,2,5-6,9,11-13H2,1H3,(H2,19,20,22)
• InChIKey: YYTGUDXKIHSHMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[1-(1-benzofuran-2-ylmethyl)piperidin-3-yl]methyl}-3-ethylurea
• IUPAC Traditional name: 1-{[1-(1-benzofuran-2-ylmethyl)piperidin-3-yl]methyl}-3-ethylurea
• Synonyms: N-{[1-(1-benzofuran-2-ylmethyl)piperidin-3-yl]methyl}-N'-ethylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.070597
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.3033857
• LogD (pH = 7.4): 0.37790895
• Log P: 1.7728875
• Molar Refractivity: 91.1861 cm^3
• Polarizability: 36.266075 Å^3
• Polar Surface Area: 57.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.23
• LOG S: -3.4
• Polar Surface Area: 57.51 Å^2
• Rotatable Bonds: 5