1-({2-[(3-methoxyphenyl)methoxy]phenyl}methyl)piperidin-4-amine

• ChemBase ID: 386371
• Molecular Formular: C20H26N2O2
• Molecular Mass: 326.43264
• Monoisotopic Mass: 326.19942808
• SMILES: N1(Cc2c(OCc3cc(OC)ccc3)cccc2)CCC(CC1)N
• Canonical SMILES: COc1cccc(c1)COc1ccccc1CN1CCC(CC1)N
• InChI: InChI=1S/C20H26N2O2/c1-23-19-7-4-5-16(13-19)15-24-20-8-3-2-6-17(20)14-22-11-9-18(21)10-12-22/h2-8,13,18H,9-12,14-15,21H2,1H3
• InChIKey: VLBWCMOYUSOYIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({2-[(3-methoxyphenyl)methoxy]phenyl}methyl)piperidin-4-amine
• IUPAC Traditional name: 1-({2-[(3-methoxyphenyl)methoxy]phenyl}methyl)piperidin-4-amine
• Synonyms: 1-{2-[(3-methoxybenzyl)oxy]benzyl}piperidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.2833889
• LogD (pH = 7.4): -0.4242042
• Log P: 2.534951
• Molar Refractivity: 97.5215 cm^3
• Polarizability: 38.347717 Å^3
• Polar Surface Area: 47.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.85
• LOG S: -3.01
• Polar Surface Area: 47.72 Å^2
• Rotatable Bonds: 6