N1-[1-(2-methylpropyl)piperidin-4-yl]-N2-(pyridin-3-yl)ethane-1,2-diamine

• ChemBase ID: 755896
• Molecular Formular: C16H28N4
• Molecular Mass: 276.42032
• Monoisotopic Mass: 276.23139692
• SMILES: N1(CCC(CC1)NCCNc1cnccc1)CC(C)C
• Canonical SMILES: CC(CN1CCC(CC1)NCCNc1cccnc1)C
• InChI: InChI=1S/C16H28N4/c1-14(2)13-20-10-5-15(6-11-20)18-8-9-19-16-4-3-7-17-12-16/h3-4,7,12,14-15,18-19H,5-6,8-11,13H2,1-2H3
• InChIKey: MBCVMPKACGNPDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N1-[1-(2-methylpropyl)piperidin-4-yl]-N2-(pyridin-3-yl)ethane-1,2-diamine
• IUPAC Traditional name: N1-[1-(2-methylpropyl)piperidin-4-yl]-N2-(pyridin-3-yl)ethane-1,2-diamine
• Synonyms: N-(1-isobutylpiperidin-4-yl)-N'-pyridin-3-ylethane-1,2-diamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.815403
• LogD (pH = 7.4): -2.2521908
• Log P: 1.1350574
• Molar Refractivity: 86.0146 cm^3
• Polarizability: 33.17433 Å^3
• Polar Surface Area: 40.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.99
• LOG S: -1.05
• Polar Surface Area: 40.19 Å^2
• Rotatable Bonds: 7