N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]benzamide

• ChemBase ID: 428634
• Molecular Formular: C23H28N2O5
• Molecular Mass: 412.47882
• Monoisotopic Mass: 412.19982201
• SMILES: O1c2c(OCC1CNC(=O)c1cc(c(OC3CCN(CC3)C)cc1)OC)cccc2
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C)C(=O)NCC1COc2c(O1)cccc2
• InChI: InChI=1S/C23H28N2O5/c1-25-11-9-17(10-12-25)29-21-8-7-16(13-22(21)27-2)23(26)24-14-18-15-28-19-5-3-4-6-20(19)30-18/h3-8,13,17-18H,9-12,14-15H2,1-2H3,(H,24,26)
• InChIKey: DUZQAIXFRVGDBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]benzamide
• IUPAC Traditional name: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]benzamide
• Synonyms: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-3-methoxy-4-[(1-methyl-4-piperidinyl)oxy]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.667721
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.69664675
• LogD (pH = 7.4): 1.0628821
• Log P: 2.1336462
• Molar Refractivity: 113.1272 cm^3
• Polarizability: 43.957855 Å^3
• Polar Surface Area: 69.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.55
• LOG S: -4.36
• Polar Surface Area: 69.26 Å^2
• Rotatable Bonds: 5