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

• ChemBase ID: 639433
• Molecular Formular: C23H25NO4
• Molecular Mass: 379.4489
• Monoisotopic Mass: 379.17835829
• SMILES: c1(oc2c(c1)cccc2)CN1CC(C(=O)c2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(ccc1OC)C(=O)C1CCCN(C1)Cc1cc2c(o1)cccc2
• InChI: InChI=1S/C23H25NO4/c1-26-21-10-9-17(13-22(21)27-2)23(25)18-7-5-11-24(14-18)15-19-12-16-6-3-4-8-20(16)28-19/h3-4,6,8-10,12-13,18H,5,7,11,14-15H2,1-2H3
• InChIKey: PBTKZXAJBUGOMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.539364
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0416294
• LogD (pH = 7.4): 2.8156521
• Log P: 3.6616817
• Molar Refractivity: 108.2907 cm^3
• Polarizability: 43.081196 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: 4.59
• LOG S: -3.4
• Polar Surface Area: 51.91 Å^2
• Rotatable Bonds: 4