N-{[1-(1-benzofuran-2-ylmethyl)piperidin-3-yl]methyl}-2-(4-methoxyphenyl)acetamide

• ChemBase ID: 348991
• Molecular Formular: C24H28N2O3
• Molecular Mass: 392.49072
• Monoisotopic Mass: 392.20999277
• SMILES: c1(oc2c(c1)cccc2)CN1CC(CNC(=O)Cc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)CC(=O)NCC1CCCN(C1)Cc1cc2c(o1)cccc2
• InChI: InChI=1S/C24H28N2O3/c1-28-21-10-8-18(9-11-21)13-24(27)25-15-19-5-4-12-26(16-19)17-22-14-20-6-2-3-7-23(20)29-22/h2-3,6-11,14,19H,4-5,12-13,15-17H2,1H3,(H,25,27)
• InChIKey: UDECBNCNXHHCDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(1-benzofuran-2-ylmethyl)piperidin-3-yl]methyl}-2-(4-methoxyphenyl)acetamide
• IUPAC Traditional name: N-{[1-(1-benzofuran-2-ylmethyl)piperidin-3-yl]methyl}-2-(4-methoxyphenyl)acetamide
• Synonyms: N-{[1-(1-benzofuran-2-ylmethyl)-3-piperidinyl]methyl}-2-(4-methoxyphenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.479108
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.11243022
• LogD (pH = 7.4): 1.7861702
• Log P: 3.2026176
• Molar Refractivity: 114.0492 cm^3
• Polarizability: 45.412674 Å^3
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.63
• LOG S: -4.08
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 6