N1-(piperidin-3-yl)-N2-(pyridin-3-yl)ethane-1,2-diamine

• ChemBase ID: 401899
• Molecular Formular: C12H20N4
• Molecular Mass: 220.314
• Monoisotopic Mass: 220.16879666
• SMILES: N1CC(NCCNc2cnccc2)CCC1
• Canonical SMILES: C1CCC(CN1)NCCNc1cccnc1
• InChI: InChI=1S/C12H20N4/c1-3-11(9-13-5-1)15-7-8-16-12-4-2-6-14-10-12/h1,3,5,9,12,14-16H,2,4,6-8,10H2
• InChIKey: IMUCBEYDUHZOKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -4.5515494
• LogD (pH = 7.4): -2.275332
• Log P: -0.03489078
• Molar Refractivity: 66.7549 cm^3
• Polarizability: 25.793362 Å^3
• Polar Surface Area: 48.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: -0.94
• LOG S: 0.66
• Polar Surface Area: 48.98 Å^2
• Rotatable Bonds: 5