(2S)-4-methyl-2-(propan-2-yl)-1-[3-(pyridin-4-yl)propyl]piperazine

• ChemBase ID: 499288
• Molecular Formular: C16H27N3
• Molecular Mass: 261.40568
• Monoisotopic Mass: 261.22049788
• SMILES: N1([C@H](CN(CC1)C)C(C)C)CCCc1ccncc1
• Canonical SMILES: CN1CCN([C@H](C1)C(C)C)CCCc1ccncc1
• InChI: InChI=1S/C16H27N3/c1-14(2)16-13-18(3)11-12-19(16)10-4-5-15-6-8-17-9-7-15/h6-9,14,16H,4-5,10-13H2,1-3H3/t16-/m1/s1
• InChIKey: LMMZFINVJJHNAZ-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-methyl-2-(propan-2-yl)-1-[3-(pyridin-4-yl)propyl]piperazine
• IUPAC Traditional name: (2S)-2-isopropyl-4-methyl-1-[3-(pyridin-4-yl)propyl]piperazine
• Synonyms: (2S)-2-isopropyl-4-methyl-1-[3-(4-pyridinyl)propyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.0031623
• LogD (pH = 7.4): 0.5270849
• Log P: 2.58139
• Molar Refractivity: 81.2643 cm^3
• Polarizability: 31.970644 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.49
• LOG S: -0.83
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 4