1-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-(pyrrolidin-1-yl)ethane-1,2-dione

• ChemBase ID: 546360
• Molecular Formular: C20H26N2O4
• Molecular Mass: 358.43144
• Monoisotopic Mass: 358.18925732
• SMILES: C(=O)(C(=O)N1CCCC1)N1CC(Cc2cc3c(OCO3)cc2)(CCC1)C
• Canonical SMILES: O=C(C(=O)N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2)N1CCCC1
• InChI: InChI=1S/C20H26N2O4/c1-20(12-15-5-6-16-17(11-15)26-14-25-16)7-4-10-22(13-20)19(24)18(23)21-8-2-3-9-21/h5-6,11H,2-4,7-10,12-14H2,1H3
• InChIKey: IKYZTSWWBUNYCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-(pyrrolidin-1-yl)ethane-1,2-dione
• IUPAC Traditional name: 1-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-(pyrrolidin-1-yl)ethane-1,2-dione
• Synonyms: 3-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1-[oxo(pyrrolidin-1-yl)acetyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2178109
• LogD (pH = 7.4): 2.2178109
• Log P: 2.2178109
• Molar Refractivity: 96.6854 cm^3
• Polarizability: 37.713528 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.99
• LOG S: -5.04
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 3