3-{5-[(4-methylpiperazin-1-yl)methyl]pyridin-2-yl}aniline

• ChemBase ID: 819300
• Molecular Formular: C17H22N4
• Molecular Mass: 282.38338
• Monoisotopic Mass: 282.18444672
• SMILES: n1c(c2cc(N)ccc2)ccc(CN2CCN(CC2)C)c1
• Canonical SMILES: CN1CCN(CC1)Cc1ccc(nc1)c1cccc(c1)N
• InChI: InChI=1S/C17H22N4/c1-20-7-9-21(10-8-20)13-14-5-6-17(19-12-14)15-3-2-4-16(18)11-15/h2-6,11-12H,7-10,13,18H2,1H3
• InChIKey: HFEMVQBJZXHLCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[(4-methylpiperazin-1-yl)methyl]pyridin-2-yl}aniline
• IUPAC Traditional name: 3-{5-[(4-methylpiperazin-1-yl)methyl]pyridin-2-yl}aniline
• Synonyms: (3-{5-[(4-methylpiperazin-1-yl)methyl]pyridin-2-yl}phenyl)amine

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 87.9585 cm^3
• Polarizability: 34.9803 Å^3
• Polar Surface Area: 45.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.93106294
• LogD (pH = 7.4): 0.851072
• Log P: 1.7482395

供应商提供(Chembridge)

• Polar Surface Area: 45.39 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 1
• Log P: -0.23
• LOG S: -0.06