N-{1-[4-(3-methoxyphenyl)piperazin-1-yl]propan-2-yl}pyridin-2-amine

• ChemBase ID: 84806
• Molecular Formular: C19H26N4O
• Molecular Mass: 326.43594
• Monoisotopic Mass: 326.21066147
• SMILES: N1(c2cc(ccc2)OC)CCN(CC1)CC(Nc1ncccc1)C
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1)CC(Nc1ccccn1)C
• InChI: InChI=1S/C19H26N4O/c1-16(21-19-8-3-4-9-20-19)15-22-10-12-23(13-11-22)17-6-5-7-18(14-17)24-2/h3-9,14,16H,10-13,15H2,1-2H3,(H,20,21)
• InChIKey: CEZHZTKRMCCVSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[4-(3-methoxyphenyl)piperazin-1-yl]propan-2-yl}pyridin-2-amine
• IUPAC Traditional name: N-{1-[4-(3-methoxyphenyl)piperazin-1-yl]propan-2-yl}pyridin-2-amine
• Synonyms: N-{2-[4-(3-methoxyphenyl)piperazino]-1-methylethyl}pyridin-2-amine

Database IDs

• MDL Number: MFCD01570897
• PubChem SID: 162071922
• PubChem CID: 609580

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.25540346
• LogD (pH = 7.4): 2.2241747
• Log P: 2.838597
• Molar Refractivity: 99.8581 cm^3
• Polarizability: 37.518665 Å^3
• Polar Surface Area: 40.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true