2-{[3-(2H-1,3-benzodioxole-5-carbonyl)piperidin-1-yl]methyl}-6-methylpyridine

• ChemBase ID: 522104
• Molecular Formular: C20H22N2O3
• Molecular Mass: 338.40028
• Monoisotopic Mass: 338.16304257
• SMILES: C(=O)(C1CN(Cc2nc(ccc2)C)CCC1)c1cc2c(OCO2)cc1
• Canonical SMILES: Cc1cccc(n1)CN1CCCC(C1)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H22N2O3/c1-14-4-2-6-17(21-14)12-22-9-3-5-16(11-22)20(23)15-7-8-18-19(10-15)25-13-24-18/h2,4,6-8,10,16H,3,5,9,11-13H2,1H3
• InChIKey: UUDLWSQKIXCNPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(2H-1,3-benzodioxole-5-carbonyl)piperidin-1-yl]methyl}-6-methylpyridine
• IUPAC Traditional name: 2-{[3-(2H-1,3-benzodioxole-5-carbonyl)piperidin-1-yl]methyl}-6-methylpyridine
• Synonyms: 1,3-benzodioxol-5-yl{1-[(6-methyl-2-pyridinyl)methyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.496414
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.0178151
• LogD (pH = 7.4): 2.3738303
• Log P: 2.5163028
• Molar Refractivity: 94.325 cm^3
• Polarizability: 36.988617 Å^3
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.94
• LOG S: -2.1
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 4