6-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]pyridine-2-carboxylic acid

• ChemBase ID: 578821
• Molecular Formular: C20H22N2O4
• Molecular Mass: 354.39968
• Monoisotopic Mass: 354.15795719
• SMILES: n1c(N2CC(Cc3cc4c(OCO4)cc3)(CCC2)C)cccc1C(=O)O
• Canonical SMILES: OC(=O)c1cccc(n1)N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H22N2O4/c1-20(11-14-6-7-16-17(10-14)26-13-25-16)8-3-9-22(12-20)18-5-2-4-15(21-18)19(23)24/h2,4-7,10H,3,8-9,11-13H2,1H3,(H,23,24)
• InChIKey: OFGWQXUZMXFJDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]pyridine-2-carboxylic acid
• IUPAC Traditional name: 6-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]pyridine-2-carboxylic acid
• Synonyms: 6-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]pyridine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.7273616
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.2520149
• LogD (pH = 7.4): 1.7033362
• Log P: 2.2675817
• Molar Refractivity: 97.002 cm^3
• Polarizability: 37.062763 Å^3
• Polar Surface Area: 71.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.69
• LOG S: -6.49
• Polar Surface Area: 71.89 Å^2
• Rotatable Bonds: 4