N-cyclopentyl-N'-{3-[(5-methylpyridin-2-yl)amino]propyl}butanediamide

• ChemBase ID: 549440
• Molecular Formular: C18H28N4O2
• Molecular Mass: 332.44052
• Monoisotopic Mass: 332.22122616
• SMILES: n1c(NCCCNC(=O)CCC(=O)NC2CCCC2)ccc(c1)C
• Canonical SMILES: O=C(CCC(=O)NC1CCCC1)NCCCNc1ccc(cn1)C
• InChI: InChI=1S/C18H28N4O2/c1-14-7-8-16(21-13-14)19-11-4-12-20-17(23)9-10-18(24)22-15-5-2-3-6-15/h7-8,13,15H,2-6,9-12H2,1H3,(H,19,21)(H,20,23)(H,22,24)
• InChIKey: QIILSMYGMPDFQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-N'-{3-[(5-methylpyridin-2-yl)amino]propyl}butanediamide
• IUPAC Traditional name: N-cyclopentyl-N'-{3-[(5-methylpyridin-2-yl)amino]propyl}succinamide
• Synonyms: N-cyclopentyl-N'-{3-[(5-methylpyridin-2-yl)amino]propyl}succinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.472173
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.20492266
• LogD (pH = 7.4): 0.86733884
• Log P: 1.014351
• Molar Refractivity: 95.734 cm^3
• Polarizability: 36.12768 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.23
• LOG S: -3.53
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 9