6-{4-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl}pyridine-3-carboxylic acid

• ChemBase ID: 690823
• Molecular Formular: C19H23N3O4
• Molecular Mass: 357.40362
• Monoisotopic Mass: 357.16885623
• SMILES: N1(c2ncc(C(=O)O)cc2)CCN(Cc2c(cc(cc2)OC)OC)CC1
• Canonical SMILES: COc1ccc(c(c1)OC)CN1CCN(CC1)c1ccc(cn1)C(=O)O
• InChI: InChI=1S/C19H23N3O4/c1-25-16-5-3-15(17(11-16)26-2)13-21-7-9-22(10-8-21)18-6-4-14(12-20-18)19(23)24/h3-6,11-12H,7-10,13H2,1-2H3,(H,23,24)
• InChIKey: MNEAFJGULWZVJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{4-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl}pyridine-3-carboxylic acid
• IUPAC Traditional name: 6-{4-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl}pyridine-3-carboxylic acid
• Synonyms: 6-[4-(2,4-dimethoxybenzyl)piperazin-1-yl]nicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.8198322
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.2816427
• LogD (pH = 7.4): -0.58686966
• Log P: -0.20363297
• Molar Refractivity: 99.4885 cm^3
• Polarizability: 37.54415 Å^3
• Polar Surface Area: 75.13 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: 0.26
• LOG S: -2.03
• Polar Surface Area: 75.13 Å^2
• Rotatable Bonds: 6