2-[4-(2-methoxypyridine-3-carbonyl)-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase ID: 793536
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: C(=O)(N1CC(N(Cc2nc(ccc2)C)CC1)CCO)c1c(nccc1)OC
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(n1)C)C(=O)c1cccnc1OC
• InChI: InChI=1S/C20H26N4O3/c1-15-5-3-6-16(22-15)13-23-10-11-24(14-17(23)8-12-25)20(26)18-7-4-9-21-19(18)27-2/h3-7,9,17,25H,8,10-14H2,1-2H3
• InChIKey: JZYZQGINRZOQFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-methoxypyridine-3-carbonyl)-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[4-(2-methoxypyridine-3-carbonyl)-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl]ethanol
• Synonyms: 2-{4-[(2-methoxy-3-pyridinyl)carbonyl]-1-[(6-methyl-2-pyridinyl)methyl]-2-piperazinyl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.9217205
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.08549988
• LogD (pH = 7.4): 0.47849786
• Log P: 0.48673922
• Molar Refractivity: 102.9526 cm^3
• Polarizability: 39.564156 Å^3
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.13
• LOG S: -2.02
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 6