N'-cycloheptyl-N-{2-[(3-methylpyridin-2-yl)amino]ethyl}butanediamide

• ChemBase ID: 568267
• Molecular Formular: C19H30N4O2
• Molecular Mass: 346.4671
• Monoisotopic Mass: 346.23687622
• SMILES: c1(ncccc1C)NCCNC(=O)CCC(=O)NC1CCCCCC1
• Canonical SMILES: O=C(CCC(=O)NC1CCCCCC1)NCCNc1ncccc1C
• InChI: InChI=1S/C19H30N4O2/c1-15-7-6-12-21-19(15)22-14-13-20-17(24)10-11-18(25)23-16-8-4-2-3-5-9-16/h6-7,12,16H,2-5,8-11,13-14H2,1H3,(H,20,24)(H,21,22)(H,23,25)
• InChIKey: WSZURQJJNMDAKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-cycloheptyl-N-{2-[(3-methylpyridin-2-yl)amino]ethyl}butanediamide
• IUPAC Traditional name: N'-cycloheptyl-N-{2-[(3-methylpyridin-2-yl)amino]ethyl}succinamide
• Synonyms: N-cycloheptyl-N'-{2-[(3-methylpyridin-2-yl)amino]ethyl}succinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.403857
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.5906797
• LogD (pH = 7.4): 1.6730576
• Log P: 1.8435286
• Molar Refractivity: 100.0706 cm^3
• Polarizability: 37.96743 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.04
• LOG S: -4.33
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 8