4-[(1E)-3-{3-[(2H-1,3-benzodioxol-5-yl)amino]piperidin-1-yl}prop-1-en-1-yl]-2-methoxyphenol

• ChemBase ID: 733565
• Molecular Formular: C22H26N2O4
• Molecular Mass: 382.45284
• Monoisotopic Mass: 382.18925732
• SMILES: c12cc(NC3CN(C/C=C/c4cc(c(cc4)O)OC)CCC3)ccc1OCO2
• Canonical SMILES: COc1cc(/C=C/CN2CCCC(C2)Nc2ccc3c(c2)OCO3)ccc1O
• InChI: InChI=1S/C22H26N2O4/c1-26-21-12-16(6-8-19(21)25)4-2-10-24-11-3-5-18(14-24)23-17-7-9-20-22(13-17)28-15-27-20/h2,4,6-9,12-13,18,23,25H,3,5,10-11,14-15H2,1H3/b4-2+
• InChIKey: PLGWBVYGQNSTOJ-DUXPYHPUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1E)-3-{3-[(2H-1,3-benzodioxol-5-yl)amino]piperidin-1-yl}prop-1-en-1-yl]-2-methoxyphenol
• IUPAC Traditional name: 4-[(1E)-3-[3-(2H-1,3-benzodioxol-5-ylamino)piperidin-1-yl]prop-1-en-1-yl]-2-methoxyphenol
• Synonyms: 4-{(1E)-3-[3-(1,3-benzodioxol-5-ylamino)-1-piperidinyl]-1-propen-1-yl}-2-methoxyphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.000544
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.76126695
• LogD (pH = 7.4): 2.534128
• Log P: 3.3158383
• Molar Refractivity: 110.6243 cm^3
• Polarizability: 42.009327 Å^3
• Polar Surface Area: 63.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.69
• LOG S: -3.77
• Polar Surface Area: 63.19 Å^2
• Rotatable Bonds: 5