1-(2-hydroxyethyl)-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase ID: 402049
• Molecular Formular: C11H19NO3
• Molecular Mass: 213.27346
• Monoisotopic Mass: 213.13649347
• SMILES: C1(C(=O)O)(CN(CCC1)CCO)CC=C
• Canonical SMILES: OCCN1CCCC(C1)(CC=C)C(=O)O
• InChI: InChI=1S/C11H19NO3/c1-2-4-11(10(14)15)5-3-6-12(9-11)7-8-13/h2,13H,1,3-9H2,(H,14,15)
• InChIKey: VGUGNILGNQDFAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-hydroxyethyl)-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(2-hydroxyethyl)-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• Synonyms: 3-allyl-1-(2-hydroxyethyl)-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.733535
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.865996
• LogD (pH = 7.4): -1.8612077
• Log P: -1.8605642
• Molar Refractivity: 58.2554 cm^3
• Polarizability: 22.69229 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.36
• LOG S: -3.99
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 5