N1-cycloheptyl-N3-(pyridin-3-yl)propane-1,3-diamine

• ChemBase ID: 613827
• Molecular Formular: C15H25N3
• Molecular Mass: 247.3791
• Monoisotopic Mass: 247.20484782
• SMILES: n1cc(NCCCNC2CCCCCC2)ccc1
• Canonical SMILES: C1CCCC(CC1)NCCCNc1cccnc1
• InChI: InChI=1S/C15H25N3/c1-2-4-8-14(7-3-1)17-11-6-12-18-15-9-5-10-16-13-15/h5,9-10,13-14,17-18H,1-4,6-8,11-12H2
• InChIKey: YGGSRONLCLTYCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3786465
• LogD (pH = 7.4): -0.80318743
• Log P: 2.167747
• Molar Refractivity: 77.2999 cm^3
• Polarizability: 29.806555 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: 3.66
• LOG S: -3.12
• Polar Surface Area: 36.95 Å^2
• Rotatable Bonds: 6