N-[3-(4-methylpiperazin-1-yl)butyl]-2-[(prop-2-en-1-yl)amino]benzamide

• ChemBase ID: 711550
• Molecular Formular: C19H30N4O
• Molecular Mass: 330.4677
• Monoisotopic Mass: 330.2419616
• SMILES: c1(C(=O)NCCC(N2CCN(CC2)C)C)c(NCC=C)cccc1
• Canonical SMILES: C=CCNc1ccccc1C(=O)NCCC(N1CCN(CC1)C)C
• InChI: InChI=1S/C19H30N4O/c1-4-10-20-18-8-6-5-7-17(18)19(24)21-11-9-16(2)23-14-12-22(3)13-15-23/h4-8,16,20H,1,9-15H2,2-3H3,(H,21,24)
• InChIKey: ICMLWFMLADUZKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4-methylpiperazin-1-yl)butyl]-2-[(prop-2-en-1-yl)amino]benzamide
• IUPAC Traditional name: N-[3-(4-methylpiperazin-1-yl)butyl]-2-(prop-2-en-1-ylamino)benzamide
• Synonyms: 2-(allylamino)-N-[3-(4-methylpiperazin-1-yl)butyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.35622
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7262767
• LogD (pH = 7.4): 1.0021445
• Log P: 2.243889
• Molar Refractivity: 102.743 cm^3
• Polarizability: 38.4926 Å^3
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.86
• LOG S: -3.2
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 8