3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methyl-1-(1H-pyrrole-3-carbonyl)piperidine

• ChemBase ID: 711504
• Molecular Formular: C19H22N2O3
• Molecular Mass: 326.38958
• Monoisotopic Mass: 326.16304257
• SMILES: C(=O)(N1CC(Cc2cc3c(OCO3)cc2)(CCC1)C)c1c[nH]cc1
• Canonical SMILES: O=C(c1c[nH]cc1)N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H22N2O3/c1-19(10-14-3-4-16-17(9-14)24-13-23-16)6-2-8-21(12-19)18(22)15-5-7-20-11-15/h3-5,7,9,11,20H,2,6,8,10,12-13H2,1H3
• InChIKey: KBEDITPWVVTBMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methyl-1-(1H-pyrrole-3-carbonyl)piperidine
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methyl-1-(1H-pyrrole-3-carbonyl)piperidine
• Synonyms: 3-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1-(1H-pyrrol-3-ylcarbonyl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.707267
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.146068
• LogD (pH = 7.4): 3.1460683
• Log P: 3.1460683
• Molar Refractivity: 91.1632 cm^3
• Polarizability: 35.094498 Å^3
• Polar Surface Area: 54.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.35
• LOG S: -4.67
• Polar Surface Area: 54.56 Å^2
• Rotatable Bonds: 3