N-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}-2-methyl-1-benzofuran-7-carboxamide

• ChemBase ID: 722383
• Molecular Formular: C18H24N2O3
• Molecular Mass: 316.39476
• Monoisotopic Mass: 316.17869264
• SMILES: c12c(C(=O)NCCN3CC(CO)CCC3)cccc2cc(o1)C
• Canonical SMILES: OCC1CCCN(C1)CCNC(=O)c1cccc2c1oc(c2)C
• InChI: InChI=1S/C18H24N2O3/c1-13-10-15-5-2-6-16(17(15)23-13)18(22)19-7-9-20-8-3-4-14(11-20)12-21/h2,5-6,10,14,21H,3-4,7-9,11-12H2,1H3,(H,19,22)
• InChIKey: ONTQMNLONMHMSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}-2-methyl-1-benzofuran-7-carboxamide
• IUPAC Traditional name: N-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}-2-methyl-1-benzofuran-7-carboxamide
• Synonyms: N-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}-2-methyl-1-benzofuran-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.101885
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3721415
• LogD (pH = 7.4): 0.40184316
• Log P: 1.2451085
• Molar Refractivity: 90.4865 cm^3
• Polarizability: 35.454166 Å^3
• Polar Surface Area: 65.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.43
• LOG S: -2.73
• Polar Surface Area: 65.71 Å^2
• Rotatable Bonds: 5