2-(4-methylpiperazine-1-carbonyl)-1,2,3,4-tetrahydroquinoline

• ChemBase ID: 259391
• Molecular Formular: C15H21N3O
• Molecular Mass: 259.34674
• Monoisotopic Mass: 259.16846231
• SMILES: N1C(C(=O)N2CCN(CC2)C)CCc2c1cccc2
• Canonical SMILES: CN1CCN(CC1)C(=O)C1CCc2c(N1)cccc2
• InChI: InChI=1S/C15H21N3O/c1-17-8-10-18(11-9-17)15(19)14-7-6-12-4-2-3-5-13(12)16-14/h2-5,14,16H,6-11H2,1H3
• InChIKey: ZIHVGIIPGAVKNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylpiperazine-1-carbonyl)-1,2,3,4-tetrahydroquinoline
• IUPAC Traditional name: 2-(4-methylpiperazine-1-carbonyl)-1,2,3,4-tetrahydroquinoline
• Synonyms: 2-[(4-methylpiperazin-1-yl)carbonyl]-1,2,3,4-tetrahydroquinoline

Database IDs

• MDL Number: MFCD09936376
• PubChem SID: 164315301
• PubChem CID: 24697610

CALCULATED PROPERTIES

• Acid pKa: 15.458958
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.30283496
• LogD (pH = 7.4): 0.98936164
• Log P: 1.1079499
• Molar Refractivity: 77.658 cm^3
• Polarizability: 29.317888 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113 - 115°C
• Hydrophobicity(logP): 2.092

Product Information

• Purity: 95%