1-({3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-2-(methoxymethyl)piperidine

• ChemBase ID: 821319
• Molecular Formular: C20H31NO3
• Molecular Mass: 333.46504
• Monoisotopic Mass: 333.23039386
• SMILES: N1(Cc2cc(c(cc2)OCC=C(C)C)OC)C(COC)CCCC1
• Canonical SMILES: COCC1CCCCN1Cc1ccc(c(c1)OC)OCC=C(C)C
• InChI: InChI=1S/C20H31NO3/c1-16(2)10-12-24-19-9-8-17(13-20(19)23-4)14-21-11-6-5-7-18(21)15-22-3/h8-10,13,18H,5-7,11-12,14-15H2,1-4H3
• InChIKey: WEAACGXPQBHJNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-2-(methoxymethyl)piperidine
• IUPAC Traditional name: 1-({3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-2-(methoxymethyl)piperidine
• Synonyms: 2-(methoxymethyl)-1-{3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]benzyl}piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.067268
• LogD (pH = 7.4): 2.8360727
• Log P: 3.8237038
• Molar Refractivity: 99.501 cm^3
• Polarizability: 38.714657 Å^3
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.02
• LOG S: -4.06
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 8