N-(2H-1,3-benzodioxol-5-ylmethyl)-1-cyclopentyl-6-oxopiperidine-3-carboxamide

• ChemBase ID: 423780
• Molecular Formular: C19H24N2O4
• Molecular Mass: 344.40486
• Monoisotopic Mass: 344.17360726
• SMILES: N1(CC(C(=O)NCc2cc3c(OCO3)cc2)CCC1=O)C1CCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCC1)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H24N2O4/c22-18-8-6-14(11-21(18)15-3-1-2-4-15)19(23)20-10-13-5-7-16-17(9-13)25-12-24-16/h5,7,9,14-15H,1-4,6,8,10-12H2,(H,20,23)
• InChIKey: GNMBAZWTAHIRHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-1-cyclopentyl-6-oxopiperidine-3-carboxamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-1-cyclopentyl-6-oxopiperidine-3-carboxamide
• Synonyms: N-(1,3-benzodioxol-5-ylmethyl)-1-cyclopentyl-6-oxo-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.15073
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.586429
• LogD (pH = 7.4): 1.5864294
• Log P: 1.5864294
• Molar Refractivity: 91.3531 cm^3
• Polarizability: 35.876057 Å^3
• Polar Surface Area: 67.87 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: 1.91
• LOG S: -3.04
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 4