1-(2H-1,3-benzodioxole-5-carbonyl)-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase ID: 712916
• Molecular Formular: C17H19NO5
• Molecular Mass: 317.33646
• Monoisotopic Mass: 317.12632271
• SMILES: N1(C(=O)c2cc3c(OCO3)cc2)CC(C(=O)O)(CC=C)CCC1
• Canonical SMILES: C=CCC1(CCCN(C1)C(=O)c1ccc2c(c1)OCO2)C(=O)O
• InChI: InChI=1S/C17H19NO5/c1-2-6-17(16(20)21)7-3-8-18(10-17)15(19)12-4-5-13-14(9-12)23-11-22-13/h2,4-5,9H,1,3,6-8,10-11H2,(H,20,21)
• InChIKey: RRQAMJZCYFPFTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxole-5-carbonyl)-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(2H-1,3-benzodioxole-5-carbonyl)-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• Synonyms: 3-allyl-1-(1,3-benzodioxol-5-ylcarbonyl)-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.5
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1
• Log P: 1.15

JChem

• Molar Refractivity: 82.6717 cm^3
• Polarizability: 31.799181 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.6624777
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.4295888
• LogD (pH = 7.4): -1.0555546
• Log P: 2.2646534