N1-(pyridin-3-yl)-N3-(1,2,3,4-tetrahydronaphthalen-2-yl)propane-1,3-diamine

• ChemBase ID: 585006
• Molecular Formular: C18H23N3
• Molecular Mass: 281.39532
• Monoisotopic Mass: 281.18919775
• SMILES: c12c(CCC(C1)NCCCNc1cnccc1)cccc2
• Canonical SMILES: C(CNc1cccnc1)CNC1CCc2c(C1)cccc2
• InChI: InChI=1S/C18H23N3/c1-2-6-16-13-17(9-8-15(16)5-1)20-11-4-12-21-18-7-3-10-19-14-18/h1-3,5-7,10,14,17,20-21H,4,8-9,11-13H2
• InChIKey: BZJIXHZCQFFFAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N1-(pyridin-3-yl)-N3-(1,2,3,4-tetrahydronaphthalen-2-yl)propane-1,3-diamine
• IUPAC Traditional name: N1-(pyridin-3-yl)-N3-(1,2,3,4-tetrahydronaphthalen-2-yl)propane-1,3-diamine
• Synonyms: N-pyridin-3-yl-N'-(1,2,3,4-tetrahydronaphthalen-2-yl)propane-1,3-diamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0551943
• LogD (pH = 7.4): -0.19323444
• Log P: 2.4812665
• Molar Refractivity: 88.6331 cm^3
• Polarizability: 33.73759 Å^3
• Polar Surface Area: 36.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.61
• LOG S: -3.33
• Polar Surface Area: 36.95 Å^2
• Rotatable Bonds: 6