1-(1-benzofuran-2-ylmethyl)-3-(2,4-dimethoxybenzoyl)piperidine

• ChemBase ID: 417388
• Molecular Formular: C23H25NO4
• Molecular Mass: 379.4489
• Monoisotopic Mass: 379.17835829
• SMILES: c1(C(=O)C2CN(Cc3oc4c(c3)cccc4)CCC2)c(cc(cc1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)OC)C(=O)C1CCCN(C1)Cc1cc2c(o1)cccc2
• InChI: InChI=1S/C23H25NO4/c1-26-18-9-10-20(22(13-18)27-2)23(25)17-7-5-11-24(14-17)15-19-12-16-6-3-4-8-21(16)28-19/h3-4,6,8-10,12-13,17H,5,7,11,14-15H2,1-2H3
• InChIKey: UXSVRUARIPGQDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-benzofuran-2-ylmethyl)-3-(2,4-dimethoxybenzoyl)piperidine
• IUPAC Traditional name: 1-(1-benzofuran-2-ylmethyl)-3-(2,4-dimethoxybenzoyl)piperidine
• Synonyms: [1-(1-benzofuran-2-ylmethyl)-3-piperidinyl](2,4-dimethoxyphenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.207542
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1931654
• LogD (pH = 7.4): 2.957474
• Log P: 3.6616817
• Molar Refractivity: 108.2907 cm^3
• Polarizability: 43.08163 Å^3
• Polar Surface Area: 51.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.94
• LOG S: -3.34
• Polar Surface Area: 51.91 Å^2
• Rotatable Bonds: 4