3-ethyl-1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidine-3-carboxylic acid

• ChemBase ID: 738438
• Molecular Formular: C17H23NO5
• Molecular Mass: 321.36822
• Monoisotopic Mass: 321.15762284
• SMILES: C1(C(=O)O)(CN(Cc2cc3c(c(c2)OC)OCO3)CCC1)CC
• Canonical SMILES: COc1cc(CN2CCCC(C2)(CC)C(=O)O)cc2c1OCO2
• InChI: InChI=1S/C17H23NO5/c1-3-17(16(19)20)5-4-6-18(10-17)9-12-7-13(21-2)15-14(8-12)22-11-23-15/h7-8H,3-6,9-11H2,1-2H3,(H,19,20)
• InChIKey: ODMUYUWWZIYZSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: 3-ethyl-1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidine-3-carboxylic acid
• Synonyms: 3-ethyl-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.7909544
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.12106975
• LogD (pH = 7.4): -0.13438118
• Log P: -0.12098304
• Molar Refractivity: 84.1607 cm^3
• Polarizability: 33.22683 Å^3
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.94
• LOG S: -6.12
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 5