3-propyl-1-[2-(pyrrolidin-1-yl)acetyl]piperidine-3-carboxylic acid

• ChemBase ID: 671149
• Molecular Formular: C15H26N2O3
• Molecular Mass: 282.37854
• Monoisotopic Mass: 282.1943427
• SMILES: C1(C(=O)O)(CN(C(=O)CN2CCCC2)CCC1)CCC
• Canonical SMILES: CCCC1(CCCN(C1)C(=O)CN1CCCC1)C(=O)O
• InChI: InChI=1S/C15H26N2O3/c1-2-6-15(14(19)20)7-5-10-17(12-15)13(18)11-16-8-3-4-9-16/h2-12H2,1H3,(H,19,20)
• InChIKey: ADIAQTDXSMMEHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-propyl-1-[2-(pyrrolidin-1-yl)acetyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: 3-propyl-1-[2-(pyrrolidin-1-yl)acetyl]piperidine-3-carboxylic acid
• Synonyms: 3-propyl-1-(pyrrolidin-1-ylacetyl)piperidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.3403316
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.30931
• LogD (pH = 7.4): -1.3827512
• Log P: -1.2957977
• Molar Refractivity: 77.1602 cm^3
• Polarizability: 30.165668 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.05
• LOG S: -3.01
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 5