2-[4-(2-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]pyridin-3-ol

• ChemBase ID: 549964
• Molecular Formular: C19H23N3O3
• Molecular Mass: 341.40422
• Monoisotopic Mass: 341.17394161
• SMILES: N1(C(CN(C(=O)c2ncccc2O)CC1)(C)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1CCN(CC1(C)C)C(=O)c1ncccc1O
• InChI: InChI=1S/C19H23N3O3/c1-19(2)13-21(18(24)17-15(23)8-6-10-20-17)11-12-22(19)14-7-4-5-9-16(14)25-3/h4-10,23H,11-13H2,1-3H3
• InChIKey: YIMCOUHUYMRKIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]pyridin-3-ol
• IUPAC Traditional name: 2-[4-(2-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]pyridin-3-ol
• Synonyms: 2-{[4-(2-methoxyphenyl)-3,3-dimethyl-1-piperazinyl]carbonyl}-3-pyridinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.5207515
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.0592563
• LogD (pH = 7.4): 2.8259728
• Log P: 3.063571
• Molar Refractivity: 96.4506 cm^3
• Polarizability: 36.456738 Å^3
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.46
• LOG S: -3.79
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 3