3-ethyl-1-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid

• ChemBase ID: 488657
• Molecular Formular: C13H22N2O3
• Molecular Mass: 254.32538
• Monoisotopic Mass: 254.16304257
• SMILES: C(=O)(N1CC(C(=O)O)(CCC1)CC)N1CCCC1
• Canonical SMILES: CCC1(CCCN(C1)C(=O)N1CCCC1)C(=O)O
• InChI: InChI=1S/C13H22N2O3/c1-2-13(11(16)17)6-5-9-15(10-13)12(18)14-7-3-4-8-14/h2-10H2,1H3,(H,16,17)
• InChIKey: VTTSPWYLOAPBHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-1-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 3-ethyl-1-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid
• Synonyms: 3-ethyl-1-(1-pyrrolidinylcarbonyl)-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.5481815
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.16959313
• LogD (pH = 7.4): -1.6033549
• Log P: 1.166269
• Molar Refractivity: 67.6003 cm^3
• Polarizability: 26.12175 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.74
• LOG S: -2.54
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 2