3-(1-benzofuran-5-yl)-1-(3-methoxypropyl)-1-(1-methylpiperidin-4-yl)urea

• ChemBase ID: 540372
• Molecular Formular: C19H27N3O3
• Molecular Mass: 345.43598
• Monoisotopic Mass: 345.20524174
• SMILES: C(=O)(N(C1CCN(CC1)C)CCCOC)Nc1cc2c(occ2)cc1
• Canonical SMILES: COCCCN(C(=O)Nc1ccc2c(c1)cco2)C1CCN(CC1)C
• InChI: InChI=1S/C19H27N3O3/c1-21-10-6-17(7-11-21)22(9-3-12-24-2)19(23)20-16-4-5-18-15(14-16)8-13-25-18/h4-5,8,13-14,17H,3,6-7,9-12H2,1-2H3,(H,20,23)
• InChIKey: WXMOTKGSFXHOBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-benzofuran-5-yl)-1-(3-methoxypropyl)-1-(1-methylpiperidin-4-yl)urea
• IUPAC Traditional name: 3-(1-benzofuran-5-yl)-1-(3-methoxypropyl)-1-(1-methylpiperidin-4-yl)urea
• Synonyms: N'-1-benzofuran-5-yl-N-(3-methoxypropyl)-N-(1-methyl-4-piperidinyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.135962
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2972823
• LogD (pH = 7.4): 0.46370023
• Log P: 1.5236765
• Molar Refractivity: 99.5922 cm^3
• Polarizability: 38.781437 Å^3
• Polar Surface Area: 57.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.25
• LOG S: -3.64
• Polar Surface Area: 57.95 Å^2
• Rotatable Bonds: 6