N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-methylpiperidine-2-carboxamide

• ChemBase ID: 767766
• Molecular Formular: C16H22N2O3
• Molecular Mass: 290.35748
• Monoisotopic Mass: 290.16304257
• SMILES: N1(C(C(=O)NCCc2cc3c(OCO3)cc2)CCCC1)C
• Canonical SMILES: CN1CCCCC1C(=O)NCCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C16H22N2O3/c1-18-9-3-2-4-13(18)16(19)17-8-7-12-5-6-14-15(10-12)21-11-20-14/h5-6,10,13H,2-4,7-9,11H2,1H3,(H,17,19)
• InChIKey: DLBKZXGMKOOGDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-methylpiperidine-2-carboxamide
• IUPAC Traditional name: N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-methylpiperidine-2-carboxamide
• Synonyms: N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-methylpiperidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.190984
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.55880374
• LogD (pH = 7.4): 1.186048
• Log P: 1.7835765
• Molar Refractivity: 79.8134 cm^3
• Polarizability: 31.374321 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.66
• LOG S: -2.73
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 4