2-{[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl}-4-(6-methoxypyridin-2-yl)phenol

• ChemBase ID: 549300
• Molecular Formular: C25H29N3O2
• Molecular Mass: 403.51666
• Monoisotopic Mass: 403.22597718
• SMILES: N1(c2c(ccc(c2)C)C)CCN(Cc2cc(c3nc(OC)ccc3)ccc2O)CC1
• Canonical SMILES: COc1cccc(n1)c1ccc(c(c1)CN1CCN(CC1)c1cc(C)ccc1C)O
• InChI: InChI=1S/C25H29N3O2/c1-18-7-8-19(2)23(15-18)28-13-11-27(12-14-28)17-21-16-20(9-10-24(21)29)22-5-4-6-25(26-22)30-3/h4-10,15-16,29H,11-14,17H2,1-3H3
• InChIKey: DVGRADGMKTZFSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl}-4-(6-methoxypyridin-2-yl)phenol
• IUPAC Traditional name: 2-{[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl}-4-(6-methoxypyridin-2-yl)phenol
• Synonyms: 2-{[4-(2,5-dimethylphenyl)-1-piperazinyl]methyl}-4-(6-methoxy-2-pyridinyl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.7971983
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7703123
• LogD (pH = 7.4): 4.414053
• Log P: 4.7240477
• Molar Refractivity: 122.5966 cm^3
• Polarizability: 47.81951 Å^3
• Polar Surface Area: 48.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.86
• LOG S: -5.37
• Polar Surface Area: 48.83 Å^2
• Rotatable Bonds: 4