N-{[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-3-yl]methyl}-2-(4-methoxyphenyl)acetamide

• ChemBase ID: 816417
• Molecular Formular: C23H26N2O5
• Molecular Mass: 410.46294
• Monoisotopic Mass: 410.18417194
• SMILES: N1(C(=O)c2cc3c(OCO3)cc2)CC(CNC(=O)Cc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)CC(=O)NCC1CCCN(C1)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H26N2O5/c1-28-19-7-4-16(5-8-19)11-22(26)24-13-17-3-2-10-25(14-17)23(27)18-6-9-20-21(12-18)30-15-29-20/h4-9,12,17H,2-3,10-11,13-15H2,1H3,(H,24,26)
• InChIKey: FFEHBRFWHDSTNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-3-yl]methyl}-2-(4-methoxyphenyl)acetamide
• IUPAC Traditional name: N-{[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-3-yl]methyl}-2-(4-methoxyphenyl)acetamide
• Synonyms: N-{[1-(1,3-benzodioxol-5-ylcarbonyl)-3-piperidinyl]methyl}-2-(4-methoxyphenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.037108
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.103322
• LogD (pH = 7.4): 2.103322
• Log P: 2.103322
• Molar Refractivity: 111.4266 cm^3
• Polarizability: 42.96821 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: 1.51
• LOG S: -3.81
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 5