2-[4-(2H-1,3-benzodioxol-5-yl)-2-[(3-methylpiperidin-1-yl)methyl]phenoxy]-N-[(3,5-dimethoxyphenyl)methyl]acetamide

• ChemBase ID: 484075
• Molecular Formular: C31H36N2O6
• Molecular Mass: 532.62734
• Monoisotopic Mass: 532.25733688
• SMILES: c1(cc(c2cc3c(OCO3)cc2)ccc1OCC(=O)NCc1cc(cc(c1)OC)OC)CN1CC(CCC1)C
• Canonical SMILES: COc1cc(CNC(=O)COc2ccc(cc2CN2CCCC(C2)C)c2ccc3c(c2)OCO3)cc(c1)OC
• InChI: InChI=1S/C31H36N2O6/c1-21-5-4-10-33(17-21)18-25-13-23(24-7-9-29-30(14-24)39-20-38-29)6-8-28(25)37-19-31(34)32-16-22-11-26(35-2)15-27(12-22)36-3/h6-9,11-15,21H,4-5,10,16-20H2,1-3H3,(H,32,34)
• InChIKey: KRJCZDPVYAAWCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2H-1,3-benzodioxol-5-yl)-2-[(3-methylpiperidin-1-yl)methyl]phenoxy]-N-[(3,5-dimethoxyphenyl)methyl]acetamide
• IUPAC Traditional name: 2-[4-(2H-1,3-benzodioxol-5-yl)-2-[(3-methylpiperidin-1-yl)methyl]phenoxy]-N-[(3,5-dimethoxyphenyl)methyl]acetamide
• Synonyms: 2-{4-(1,3-benzodioxol-5-yl)-2-[(3-methyl-1-piperidinyl)methyl]phenoxy}-N-(3,5-dimethoxybenzyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.976293
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.3715409
• LogD (pH = 7.4): 2.9875305
• Log P: 4.5466166
• Molar Refractivity: 148.9231 cm^3
• Polarizability: 59.45202 Å^3
• Polar Surface Area: 78.49 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 5.72
• LOG S: -4.99
• Polar Surface Area: 78.49 Å^2
• Rotatable Bonds: 8