1-[2-(2H-1,3-benzodioxol-5-yl)acetyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid

• ChemBase ID: 726018
• Molecular Formular: C18H23NO6
• Molecular Mass: 349.37832
• Monoisotopic Mass: 349.15253746
• SMILES: C1(C(=O)O)(CN(C(=O)Cc2cc3c(OCO3)cc2)CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)C(=O)Cc1ccc2c(c1)OCO2)C(=O)O
• InChI: InChI=1S/C18H23NO6/c1-23-8-6-18(17(21)22)5-2-7-19(11-18)16(20)10-13-3-4-14-15(9-13)25-12-24-14/h3-4,9H,2,5-8,10-12H2,1H3,(H,21,22)
• InChIKey: GTSCUWMOXXISFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2H-1,3-benzodioxol-5-yl)acetyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-[2-(2H-1,3-benzodioxol-5-yl)acetyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
• Synonyms: 1-(1,3-benzodioxol-5-ylacetyl)-3-(2-methoxyethyl)-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9545538
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.24247603
• LogD (pH = 7.4): -1.873869
• Log P: 1.310686
• Molar Refractivity: 88.7579 cm^3
• Polarizability: 34.81647 Å^3
• Polar Surface Area: 85.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.51
• LOG S: -3.04
• Polar Surface Area: 85.3 Å^2
• Rotatable Bonds: 6