1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-4-[(3-methylpyridin-2-yl)methyl]piperazine

• ChemBase ID: 631161
• Molecular Formular: C21H29N3O2
• Molecular Mass: 355.47386
• Monoisotopic Mass: 355.22597718
• SMILES: N1(Cc2ncccc2C)CCN(Cc2cc(c(cc2)OC)COC)CC1
• Canonical SMILES: COCc1cc(ccc1OC)CN1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C21H29N3O2/c1-17-5-4-8-22-20(17)15-24-11-9-23(10-12-24)14-18-6-7-21(26-3)19(13-18)16-25-2/h4-8,13H,9-12,14-16H2,1-3H3
• InChIKey: SRVVIVJZFYLPSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-4-[(3-methylpyridin-2-yl)methyl]piperazine
• IUPAC Traditional name: 1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-4-[(3-methylpyridin-2-yl)methyl]piperazine
• Synonyms: 1-[4-methoxy-3-(methoxymethyl)benzyl]-4-[(3-methylpyridin-2-yl)methyl]piperazine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.07
• LOG S: -0.4
• Polar Surface Area: 37.83 Å^2
• Rotatable Bonds: 7

JChem

• H Donor: 0
• LogD (pH = 5.5): 0.589903
• LogD (pH = 7.4): 2.2413635
• Log P: 2.5815616
• Molar Refractivity: 105.6558 cm^3
• Polarizability: 41.05411 Å^3
• Polar Surface Area: 37.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 5