3-[3-(azocan-1-yl)propanamido]heptanoic acid

• ChemBase ID: 353187
• Molecular Formular: C17H32N2O3
• Molecular Mass: 312.44758
• Monoisotopic Mass: 312.24129289
• SMILES: C(=O)(CCN1CCCCCCC1)NC(CC(=O)O)CCCC
• Canonical SMILES: CCCCC(CC(=O)O)NC(=O)CCN1CCCCCCC1
• InChI: InChI=1S/C17H32N2O3/c1-2-3-9-15(14-17(21)22)18-16(20)10-13-19-11-7-5-4-6-8-12-19/h15H,2-14H2,1H3,(H,18,20)(H,21,22)
• InChIKey: HSQZKDVWMJNKJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(azocan-1-yl)propanamido]heptanoic acid
• IUPAC Traditional name: 3-[3-(azocan-1-yl)propanamido]heptanoic acid
• Synonyms: 3-[(3-azocan-1-ylpropanoyl)amino]heptanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.266787
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.14620537
• LogD (pH = 7.4): -0.12696896
• Log P: -0.12682834
• Molar Refractivity: 87.7638 cm^3
• Polarizability: 34.562317 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.58
• LOG S: -2.83
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 9