1-(2H-1,3-benzodioxol-5-ylmethyl)-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase ID: 708684
• Molecular Formular: C17H21NO4
• Molecular Mass: 303.35294
• Monoisotopic Mass: 303.14705816
• SMILES: C1(C(=O)O)(CN(Cc2cc3c(OCO3)cc2)CCC1)CC=C
• Canonical SMILES: C=CCC1(CCCN(C1)Cc1ccc2c(c1)OCO2)C(=O)O
• InChI: InChI=1S/C17H21NO4/c1-2-6-17(16(19)20)7-3-8-18(11-17)10-13-4-5-14-15(9-13)22-12-21-14/h2,4-5,9H,1,3,6-8,10-12H2,(H,19,20)
• InChIKey: CXKGMSTWYIPEHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0907025
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.17642248
• LogD (pH = 7.4): 0.17222439
• Log P: 0.17722557
• Molar Refractivity: 82.3426 cm^3
• Polarizability: 32.27951 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.97
• LOG S: -6.02
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 5