1-(2-methoxyphenyl)-2,2-dimethyl-4-(6-methylpyridine-3-carbonyl)piperazine

• ChemBase ID: 354175
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: N1(C(CN(C(=O)c2cnc(cc2)C)CC1)(C)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1CCN(CC1(C)C)C(=O)c1ccc(nc1)C
• InChI: InChI=1S/C20H25N3O2/c1-15-9-10-16(13-21-15)19(24)22-11-12-23(20(2,3)14-22)17-7-5-6-8-18(17)25-4/h5-10,13H,11-12,14H2,1-4H3
• InChIKey: ZBMYDTCWEGGGGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyphenyl)-2,2-dimethyl-4-(6-methylpyridine-3-carbonyl)piperazine
• IUPAC Traditional name: 1-(2-methoxyphenyl)-2,2-dimethyl-4-(6-methylpyridine-3-carbonyl)piperazine
• Synonyms: 1-(2-methoxyphenyl)-2,2-dimethyl-4-[(6-methyl-3-pyridinyl)carbonyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4337647
• LogD (pH = 7.4): 2.4622796
• Log P: 2.4626563
• Molar Refractivity: 99.4332 cm^3
• Polarizability: 37.600193 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.98
• LOG S: -3.37
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 3