1-acetyl-N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}piperidine-4-carboxamide

• ChemBase ID: 819954
• Molecular Formular: C25H29ClN2O5
• Molecular Mass: 472.96116
• Monoisotopic Mass: 472.17649972
• SMILES: c12c(cc(c3c(ccc(c3)OC)OC)cc2Cl)CC(O1)CNC(=O)C1CCN(C(=O)C)CC1
• Canonical SMILES: COc1ccc(cc1c1cc2CC(Oc2c(c1)Cl)CNC(=O)C1CCN(CC1)C(=O)C)OC
• InChI: InChI=1S/C25H29ClN2O5/c1-15(29)28-8-6-16(7-9-28)25(30)27-14-20-11-18-10-17(12-22(26)24(18)33-20)21-13-19(31-2)4-5-23(21)32-3/h4-5,10,12-13,16,20H,6-9,11,14H2,1-3H3,(H,27,30)
• InChIKey: UXMNIKLUELZQDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-acetyl-N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}piperidine-4-carboxamide
• IUPAC Traditional name: 1-acetyl-N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}piperidine-4-carboxamide
• Synonyms: 1-acetyl-N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.549467
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5865405
• LogD (pH = 7.4): 2.5865405
• Log P: 2.5865407
• Molar Refractivity: 125.7595 cm^3
• Polarizability: 50.093227 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.03
• LOG S: -5.11
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 4