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

• ChemBase ID: 334032
• Molecular Formular: C23H26N2O6
• Molecular Mass: 426.46234
• Monoisotopic Mass: 426.17908656
• SMILES: N1(C(=O)c2cc3c(OCO3)cc2)CC(CNC(=O)COc2c(OC)cccc2)CCC1
• Canonical SMILES: COc1ccccc1OCC(=O)NCC1CCCN(C1)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H26N2O6/c1-28-18-6-2-3-7-19(18)29-14-22(26)24-12-16-5-4-10-25(13-16)23(27)17-8-9-20-21(11-17)31-15-30-20/h2-3,6-9,11,16H,4-5,10,12-15H2,1H3,(H,24,26)
• InChIKey: XIRRMZLIXRMUQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 1.46
• LOG S: -2.94
• Polar Surface Area: 86.33 Å^2
• Rotatable Bonds: 6
• H Acceptors: 6
• H Donor: 1

JChem

• Molar Refractivity: 112.6668 cm^3
• Polarizability: 43.675106 Å^3
• Polar Surface Area: 86.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.518189
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.7858857
• LogD (pH = 7.4): 1.7858858
• Log P: 1.7858859