1-methyl-4-{1-[1-(pyridin-4-yl)piperidin-4-yl]ethyl}piperazine

• ChemBase ID: 735876
• Molecular Formular: C17H28N4
• Molecular Mass: 288.43102
• Monoisotopic Mass: 288.23139692
• SMILES: N1(C(C2CCN(c3ccncc3)CC2)C)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(C1CCN(CC1)c1ccncc1)C
• InChI: InChI=1S/C17H28N4/c1-15(20-13-11-19(2)12-14-20)16-5-9-21(10-6-16)17-3-7-18-8-4-17/h3-4,7-8,15-16H,5-6,9-14H2,1-2H3
• InChIKey: FUYDDDYABPZCIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-{1-[1-(pyridin-4-yl)piperidin-4-yl]ethyl}piperazine
• IUPAC Traditional name: 1-methyl-4-{1-[1-(pyridin-4-yl)piperidin-4-yl]ethyl}piperazine
• Synonyms: 1-methyl-4-{1-[1-(4-pyridinyl)-4-piperidinyl]ethyl}piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.7594595
• LogD (pH = 7.4): -1.3465368
• Log P: 1.6147187
• Molar Refractivity: 89.0677 cm^3
• Polarizability: 34.277836 Å^3
• Polar Surface Area: 22.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.15
• LOG S: -1.28
• Polar Surface Area: 22.61 Å^2
• Rotatable Bonds: 3